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

• ChemBase ID: 307199
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1(c(nnc1C)S)C1CCCC1
• Canonical SMILES: Cc1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C8H13N3S/c1-6-9-10-8(12)11(6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,10,12)
• InChIKey: WWFRRBFPSXAVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669755-14-0
• MDL Number: MFCD04057345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3712411
• LogD (pH = 7.4): 1.2709801
• Log P: 1.373224
• Molar Refractivity: 52.4627 cm^3
• Polarizability: 19.496466 Å^3
• Polar Surface Area: 30.71 Å^2