chempirical

5-Chloro-1H-1,2,4-triazole

C2H2ClN3CAS 6818-99-1103.51 g/mol

Open in Covalent MOL file
ClNNHN
Aryl halide

Properties

Molecular formula
C2H2ClN3
Molar mass
103.51 g/mol
Exact mass
102.9937 Da
Melting point
167–168 °C
logP
0.46Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Identifiers

CAS number
6818-99-1
SMILES
Clc1nc[nH]n1
InChIKey
QGOUKZPSCTVYLX-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)

Weigh it out

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

Names and synonyms

8 names
  • 1H-1,2,4-Triazole, 5-chloro-
  • s-Triazole, 3-chloro-
  • 1H-1,2,4-Triazole, 3-chloro-
  • 3-Chloro-1H-1,2,4-triazole
  • 3-Chloro-s-triazole
  • 3-Chloro-1,2,4-triazole
  • NSC 153381
  • 5-Chloro-1H-[1,2,4]triazol-3-ylamine

Work with 5-Chloro-1H-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

3-Mercapto-1,2,4-triazole3179-31-543 % similar 3-Methyl-1,2,4-triazole7170-01-643 % similar 2,4-Dihydro-3H-1,2,4-triazol-3-one930-33-643 % similar 1H-1,2,4-Triazole-5-carbonitrile3641-10-938 % similar 3-Nitro-1,2,4-triazole24807-55-436 % similar 1,2,4-Triazole-3-carboxylic acid4928-87-434 % similar Dichloro-S-triazine2831-66-532 % similar 3,6-Dichloro-1,2,4,5-tetrazine106131-61-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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