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

• ChemBase ID: 253064
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: [nH]1c(nnc1CCC1CCCC1)S
• Canonical SMILES: Sc1nnc([nH]1)CCC1CCCC1
• InChI: InChI=1S/C9H15N3S/c13-9-10-8(11-12-9)6-5-7-3-1-2-4-7/h7H,1-6H2,(H2,10,11,12,13)
• InChIKey: OMLBZEUZJCUBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclopentylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-cyclopentylethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-cyclopentylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691329
• PubChem SID: 164308974
• PubChem CID: 11858272

CALCULATED PROPERTIES

• Acid pKa: 8.033522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0951777
• LogD (pH = 7.4): 2.008663
• Log P: 2.0969498
• Molar Refractivity: 56.9301 cm^3
• Polarizability: 21.414116 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%