1H-Benzotriazole

An aromatic compound, C6H5N3, 119.127 g/mol. Boiling point 204 °C at 15 mm Hg, melting point 100 °C, as published.

verified recordOrganic — aromatic compound7 measured properties

Identifiers

Molecular formula: C₆H₅N₃
Molecular weight: 119.127 g/mol
Exact mass: 119.048347 g/mol
IUPAC name: 2H-benzotriazole
SMILES: c1ccc2[nH]nnc2c1
InChI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKey: QRUDEWIWKLJBPS-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 399 °F at 15 mmHg (NTP, 1992)measured · CAMEO Chemicals; BP: 204 °C at 15 mm Hgmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point: 208 to 212 °F (NTP, 1992)measured · CAMEO Chemicals; 100 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density: 1.36 g/cu cm at 20 °Cmeasured · Hazardous Substances Data Bank (HSDB); 1.36 g/cm³measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Solubility: 1 to 5 mg/mL at 74.7 °F (NTP, 1992)measured · CAMEO Chemicals; In water, 1.98X10+4 mg/L at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure: Vapor pressure: <0.01 kPa at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB); Vapor pressure, Pa at 20 °C: 5measured · ILO-WHO International Chemical Safety Cards (ICSCs)
LogP: log Kow= 1.44measured · Hazardous Substances Data Bank (HSDB); 1.33measured · SangsterLogP
Flash Point: 170 °C (338 °F) - closed cupmeasured · Hazardous Substances Data Bank (HSDB); 190-195 °C o.c.measured · ILO-WHO International Chemical Safety Cards (ICSCs)

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight: 119.12 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 119.048347172 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 41.6 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 92calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 1calculated · reference compound database
H-bond acceptors: 2calculated · reference compound database
logP: 0.9579calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 41.57 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 1calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 33.8887 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.5607calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon6 atoms · 60.5% by mass
N Nitrogen3 atoms · 35.3% by mass
H Hydrogen5 atoms · 4.2% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 9
Total atoms, hydrogen included: 14
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

Aromatic ring
A flat six-membered ring with delocalised electrons.
Aromatic ring (five-membered)
A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 1H-Benzotriazole yet.

Other names for it

The systematic name on this record is 2H-benzotriazole.

The sources also call it Benzotriazole, 1,2,3-BENZOTRIAZOLE, Azimidobenzene, 1H-1,2,3-Benzotriazole, Benzisotriazole, Aziminobenzene, Benztriazole, Benzene azimide, 2,3-Diazaindole, 1,2-Aminoazophenylene, 1,2,3-1h-benzotriazole.

Structurally related

Nothing structurally close to 1H-Benzotriazole has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 1H-Benzotriazole. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(3-Ethylcarbamoyl-propyl)-carbamic acid tert-butyl ester

formed as a product

C₁₁H₂₂N₂O₃, 230.308 g/mol.

Where these values came from

reference compound database7220
compound record
chemistry engine
structure perception

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.