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

• ChemBase ID: 27904
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1(c(nnc1S)C1CCCC1)C
• Canonical SMILES: Sc1nnc(n1C)C1CCCC1
• InChI: InChI=1S/C8H13N3S/c1-11-7(9-10-8(11)12)6-4-2-3-5-6/h6H,2-5H2,1H3,(H,10,12)
• InChIKey: MTAWHTRRTBSUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 309731-00-8
• MDL Number: MFCD01872339
• PubChem SID: 160991211
• PubChem CID: 1515109

CALCULATED PROPERTIES

• Acid pKa: 7.945568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6856437
• LogD (pH = 7.4): 1.583251
• Log P: 1.6874557
• Molar Refractivity: 52.6507 cm^3
• Polarizability: 19.496061 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false