3-cyclohexyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 16100
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c(n[nH]c1N)C1CCCCC1
• Canonical SMILES: Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C8H14N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H3,9,10,11,12)
• InChIKey: MHKYLXXPZPFWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-cyclohexyl-2H-1,2,4-triazol-3-amine
• Synonyms: 5-Cyclohexyl-2H-[1,2,4]triazol-3-ylamine; 3-cyclohexyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 90111-72-1
• MDL Number: MFCD00755379; MFCD05182333
• PubChem SID: 160979407
• PubChem CID: 3162005

CALCULATED PROPERTIES

• Acid pKa: 11.565514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9871323
• LogD (pH = 7.4): 2.031578
• Log P: 2.0325892
• Molar Refractivity: 48.9198 cm^3
• Polarizability: 17.638002 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false