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

• ChemBase ID: 252890
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: [nH]1c(nnc1CCC)S
• Canonical SMILES: CCCc1nnc([nH]1)S
• InChI: InChI=1S/C5H9N3S/c1-2-3-4-6-5(9)8-7-4/h2-3H2,1H3,(H2,6,7,8,9)
• InChIKey: ZAHAMKQVODCJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7271-46-7
• MDL Number: MFCD03988313
• PubChem SID: 164308800
• PubChem CID: 2434377

CALCULATED PROPERTIES

• Acid pKa: 7.8323526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9374568
• LogD (pH = 7.4): 0.80793583
• Log P: 0.9399506
• Molar Refractivity: 40.3807 cm^3
• Polarizability: 14.787116 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%