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

• ChemBase ID: 253067
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: [nH]1c(nnc1CC1CCCC1)S
• Canonical SMILES: Sc1nnc([nH]1)CC1CCCC1
• InChI: InChI=1S/C8H13N3S/c12-8-9-7(10-11-8)5-6-3-1-2-4-6/h6H,1-5H2,(H2,9,10,11,12)
• InChIKey: OKPZPUDCOXPTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691332
• PubChem SID: 164308977
• PubChem CID: 16227598

CALCULATED PROPERTIES

• Acid pKa: 7.96094
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6504134
• LogD (pH = 7.4): 1.5499033
• Log P: 1.6523811
• Molar Refractivity: 52.3291 cm^3
• Polarizability: 19.575361 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%