3,5-Dibromo-1-methyl-1H-1,2,4-triazole

C3H3Br2N3, 240.886 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic organohalide1 documented reactions

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₃H₃Br₂N₃
Molecular weight: 240.886 g/mol
Exact mass: 238.869371 g/mol
SMILES: Cn1nc(Br)nc1Br
InChI: InChI=1S/C3H3Br2N3/c1-8-3(5)6-2(4)7-8/h1H3
InChIKey: OAPQSGTTZLYWJB-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 1.3401calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 30.71 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 3calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 36.403 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.3333calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.6855calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Br Bromine2 atoms · 66.3% by mass
N Nitrogen3 atoms · 17.4% by mass
C Carbon3 atoms · 15.0% by mass
H Hydrogen3 atoms · 1.3% 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: 8
Total atoms, hydrogen included: 11
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Halide (C–X)
A halogen atom attached to carbon.
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

1 documented reaction involves 3,5-Dibromo-1-methyl-1H-1,2,4-triazole, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.

Buchwald–Hartwig amination

Buchwald–Hartwig amination · as a reactant

A recorded experiment with its conditions, its yield where one was published, and a link to the source.

All 1 buchwald–hartwig amination records

Other names for it

No systematic name is recorded.

The sources also call it 3,5-dibromo-1-methyl-1,2,4-triazole, 1H-1,2,4-Triazole, 3,5-dibromo-1-methyl-, 35-Dibromo-1-methyl-1H-124-triazole.

Structurally related

Nothing structurally close to 3,5-Dibromo-1-methyl-1H-1,2,4-triazole has a page here yet.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.