4-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclohexan-1-amine

• ChemBase ID: 283338
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n1c(n[nH]c1C1CCC(N)CC1)c1ccccc1
• Canonical SMILES: NC1CCC(CC1)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H18N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-5,11-12H,6-9,15H2,(H,16,17,18)
• InChIKey: IFTZDHMQDSHDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclohexan-1-amine
• IUPAC Traditional name: 4-(5-phenyl-2H-1,2,4-triazol-3-yl)cyclohexan-1-amine
• Synonyms: 4-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD13452518
• PubChem SID: 180668869
• PubChem CID: 54595732

CALCULATED PROPERTIES

• Acid pKa: 11.939767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47863254
• LogD (pH = 7.4): -0.098598346
• Log P: 2.5709424
• Molar Refractivity: 83.3005 cm^3
• Polarizability: 28.31084 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%