5-cyclopropanecarbonyl-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 307979
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(ncnn1C)C(=O)C1CC1
• Canonical SMILES: O=C(c1ncnn1C)C1CC1
• InChI: InChI=1S/C7H9N3O/c1-10-7(8-4-9-10)6(11)5-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: LRDUGCRNSYHVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1-methyl-1,2,4-triazole
• Synonyms: cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methanone

Database IDs

• CAS Number: 959239-56-6
• MDL Number: MFCD09864478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42957416
• LogD (pH = 7.4): 0.42957485
• Log P: 0.42957485
• Molar Refractivity: 51.4147 cm^3
• Polarizability: 14.76561 Å^3
• Polar Surface Area: 47.78 Å^2