chempirical

3-Chloromethyl-1,2,4-triazolin-5-one

C3H4ClN3OCAS 252742-72-6133.53 g/mol

Open in Covalent MOL file
HONNHClN
Alkyl halidePhenol

Properties

Molecular formula
C3H4ClN3O
Molar mass
133.53 g/mol
Exact mass
133.0043 Da
logP
0.25Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
252742-72-6
SMILES
Oc1n[nH]c(CCl)n1
InChIKey
ZLRBJVJEQXBAAI-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)

Weigh it out

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

Names and synonyms

5 names
  • 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-
  • 5-(Chloromethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
  • 5-Chloromethyl-2H-1,2,4-triazolin-3-one
  • 5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
  • 5-Chloromethyl-2,3-dihydro-4H-1,2,4-triazol-3-one

Work with 3-Chloromethyl-1,2,4-triazolin-5-one

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

Urazole3232-84-644 % similar 6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione18592-13-739 % similar 2-(Chloromethyl)benzimidazole4857-04-931 % similar

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

Elsewhere

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