5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 232155
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)C1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1C1CCCCC1C)S
• InChI: InChI=1S/C16H21N3OS/c1-11-5-3-4-6-14(11)19-15(17-18-16(19)21)12-7-9-13(20-2)10-8-12/h7-11,14H,3-6H2,1-2H3,(H,18,21)
• InChIKey: CHCRBWOCGQHFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Methoxy-phenyl)-4-(2-methyl-cyclohexyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03989644
• PubChem SID: 164288065
• PubChem CID: 3778244

CALCULATED PROPERTIES

• Acid pKa: 8.043551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9255347
• LogD (pH = 7.4): 3.8415587
• Log P: 3.9267998
• Molar Refractivity: 98.6594 cm^3
• Polarizability: 34.19731 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.448

Product Information

• Purity: 95%