5-(2-chlorophenyl)-4-cyclopentyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230419
• Molecular Formular: C13H14ClN3S
• Molecular Mass: 279.78836
• Monoisotopic Mass: 279.05969614
• SMILES: c1(n(c(nn1)S)C1CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C13H14ClN3S/c14-11-8-4-3-7-10(11)12-15-16-13(18)17(12)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,16,18)
• InChIKey: PZMZHTMCZMQIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-cyclopentyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chloro-phenyl)-4-cyclopentyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03656343
• PubChem SID: 164286329
• PubChem CID: 2387134

CALCULATED PROPERTIES

• Acid pKa: 7.667873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8761044
• LogD (pH = 7.4): 3.7002428
• Log P: 3.8789742
• Molar Refractivity: 87.9284 cm^3
• Polarizability: 29.876299 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.779

Product Information

• Purity: 95%