Bis(1H-1,2,4-triazol-1-yl)methanone

C5H4N6OCAS 41864-22-6164.13 g/mol

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Properties

Molecular formula
C5H4N6O
Molar mass
164.13 g/mol
Exact mass
164.0447 Da
Melting point
138–139 °C
logP
-0.61Crippen estimate
Polar surface area
78.5 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, P501

Identifiers

CAS number
41864-22-6
SMILES
O=C(n1cncn1)n1cncn1
InChIKey
YHNUDLCUIKMNSN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N6O/c12-5(10-3-6-1-8-10)11-4-7-2-9-11/h1-4H

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

Names and synonyms

7 names
  • Methanone, bis(1H-1,2,4-triazol-1-yl)-
  • 1H-1,2,4-Triazole, 1,1′-carbonylbis-
  • 1,1′-Carbonylbis(1,2,4-triazole)
  • 1,1′-Carbonyldi(1,2,4-triazole)
  • Carbonyldi(1,2,4-triazole)
  • 1-(1H-1,2,4-Triazole-1-carbonyl)-1H-1,2,4-triazole
  • 1,1'-Carbonyl-di-(1,2,4-triazole)

Work with Bis(1H-1,2,4-triazol-1-yl)methanone

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

1,1-Dimethylethyl 1H-1,2,4-triazole-1-carboxylate41864-24-847 % similar [1,2,4]Triazole-1-carboxamidine hydrochloride19503-26-542 % similar 1,2,4-Triazole-1-acetic acid28711-29-738 % similar 1,1′-Carbonyldiimidazole530-62-136 % similar 3-(1H-1,2,4-Triazol-1-yl)propanoic acid76686-84-535 % similar 1-Methyl-1,2,4-triazole6086-21-135 % similar 1-Trimethylsilyl-1,2,4-triazole18293-54-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook