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

• ChemBase ID: 27905
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1(c(nnc1S)C1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1S)C1CCCC1
• InChI: InChI=1S/C9H15N3S/c1-2-12-8(10-11-9(12)13)7-5-3-4-6-7/h7H,2-6H2,1H3,(H,11,13)
• InChIKey: UGFRRDLAVPGKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667412-81-9
• MDL Number: MFCD04054538
• PubChem SID: 160991212
• PubChem CID: 3468004

CALCULATED PROPERTIES

• Acid pKa: 8.014898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0426865
• LogD (pH = 7.4): 1.9538208
• Log P: 2.0442636
• Molar Refractivity: 57.3993 cm^3
• Polarizability: 21.334198 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false