3-Bromo-1-methyl-1,2,4-triazole

C₃H₄BrN₃CAS 56616-91-2161.99 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₃H₄BrN₃
Molar mass: 161.99 g/mol
Exact mass: 160.9589 Da
logP: 0.58Crippen estimate
Polar surface area: 30.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56616-91-2

SMILES

CN1C=NC(=N1)Br

InChIKey

KWGLUDZPAMFWJZ-UHFFFAOYSA-N

InChI

InChI=1S/C3H4BrN3/c1-7-2-5-3(4)6-7/h2H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

1H-1,2,4-Triazole, 3-bromo-1-methyl-

Work with 3-Bromo-1-methyl-1,2,4-triazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(1-Methyl-1H-1,2,4-triazol-3-yl)methanol135242-93-243 % similar 3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole hydrochloride135206-76-739 % similar 1H-Pyrazole,3-bromo-1-methyl-(9ci)151049-87-539 % similar 4-Bromo-1-methyl-1H-pyrazole15803-02-833 % similar 4-Bromo-1-methyl-1H-imidazole25676-75-933 % similar 4,5-Dibromo-1-methyl-1H-imidazole1003-50-532 % similar 2-Bromo-5-methylpyrimidine150010-20-132 % similar 4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole497832-99-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-4-bromopyrazole16461-94-2 3-Bromo-1H-pyrazol-5-amine950739-21-6

Elsewhere

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