3-cyclopentyl-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 58279
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: n1c(n[nH]c1S)C1CCCC1
• Canonical SMILES: Sc1[nH]nc(n1)C1CCCC1
• InChI: InChI=1S/C7H11N3S/c11-7-8-6(9-10-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,9,10,11)
• InChIKey: HGDXTQPSTSDWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1H-1,2,4-triazole-5-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-cyclopentyl-2H-1,2,4-triazole-3-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol
• Synonyms: 3-Cyclopentyl-1H-1,2,4-triazole-5-thiol; 5-cyclopentyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05245184; MFCD15146449
• PubChem SID: 162063042
• PubChem CID: 1449026

CALCULATED PROPERTIES

• Acid pKa: 7.8663087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4615763
• LogD (pH = 7.4): 1.339421
• Log P: 1.4637796
• Molar Refractivity: 47.754 cm^3
• Polarizability: 17.737858 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%