(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methanamine

• ChemBase ID: 307323
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(c(nnc1)CN)C1CCCCC1
• Canonical SMILES: NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C9H16N4/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8/h7-8H,1-6,10H2
• InChIKey: KGYVXCXJTQNMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclohexyl-4H-1,2,4-triazol-3-yl)methanamine
• IUPAC Traditional name: (4-cyclohexyl-1,2,4-triazol-3-yl)methanamine
• Synonyms: 1-(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD09931623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2028177
• LogD (pH = 7.4): -0.50951076
• Log P: 0.11620562
• Molar Refractivity: 52.9403 cm^3
• Polarizability: 19.86817 Å^3
• Polar Surface Area: 56.73 Å^2