5-cyclopropyl-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27800
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1(c(nnc1S)C1CC1)CCC
• Canonical SMILES: CCCn1c(S)nnc1C1CC1
• InChI: InChI=1S/C8H13N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h6H,2-5H2,1H3,(H,10,12)
• InChIKey: PXLRBUHBRYMVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-cyclopropyl-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Cyclopropyl-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 603981-93-7
• MDL Number: MFCD03423478
• PubChem SID: 160991107
• PubChem CID: 857159

CALCULATED PROPERTIES

• Acid pKa: 7.941017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6758372
• LogD (pH = 7.4): 1.5724797
• Log P: 1.6776487
• Molar Refractivity: 52.7213 cm^3
• Polarizability: 19.495935 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false