5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 17981
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1c(n[nH]c1CC1CCCCC1)N
• Canonical SMILES: Nc1nc([nH]n1)CC1CCCCC1
• InChI: InChI=1S/C9H16N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,10,11,12,13)
• InChIKey: DXXUBNJMWBFGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-Cyclohexylmethyl-1H-[1,2,4]triazol-3-ylamine

Database IDs

• MDL Number: MFCD07788353
• PubChem SID: 160981288
• PubChem CID: 5204120

CALCULATED PROPERTIES

• Acid pKa: 13.250853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8647671
• LogD (pH = 7.4): 1.8659233
• Log P: 1.8659387
• Molar Refractivity: 53.7839 cm^3
• Polarizability: 19.47422 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false