4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240190
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1(c(nnc1CNc1cc(OC)ccc1)S)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C16H22N4OS/c1-21-14-9-5-6-12(10-14)17-11-15-18-19-16(22)20(15)13-7-3-2-4-8-13/h5-6,9-10,13,17H,2-4,7-8,11H2,1H3,(H,19,22)
• InChIKey: YRMGQODEVIFQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-1,2,4-triazole-3-thiol
• Synonyms: 4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06358656
• PubChem SID: 164296100
• PubChem CID: 2517698

CALCULATED PROPERTIES

• Acid pKa: 7.8172617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8051627
• LogD (pH = 7.4): 2.6729605
• Log P: 2.8074744
• Molar Refractivity: 93.2196 cm^3
• Polarizability: 34.664074 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%