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

• ChemBase ID: 230978
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1(c(nnc1S)c1cnccc1)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1n1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C14H18N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,19)
• InChIKey: PUJQPRBCIATNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylcyclohexyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylcyclohexyl)-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Methyl-cyclohexyl)-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03953983
• PubChem SID: 164286888
• PubChem CID: 3771607

CALCULATED PROPERTIES

• Acid pKa: 7.9646664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8542848
• LogD (pH = 7.4): 2.7664099
• Log P: 2.8667986
• Molar Refractivity: 90.0393 cm^3
• Polarizability: 30.78846 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.999

Product Information

• Purity: 95%