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

• ChemBase ID: 27713
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1(c(nnc1C)S)CC
• Canonical SMILES: CCn1c(C)nnc1S
• InChI: InChI=1S/C5H9N3S/c1-3-8-4(2)6-7-5(8)9/h3H2,1-2H3,(H,7,9)
• InChIKey: HMBNMNFOZXEMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6232-85-5
• MDL Number: MFCD03408484; MFCD03423400
• PubChem SID: 160991020
• PubChem CID: 3613806

CALCULATED PROPERTIES

• Acid pKa: 7.8231535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37280035
• LogD (pH = 7.4): 0.2423535
• Log P: 0.37533006
• Molar Refractivity: 40.7981 cm^3
• Polarizability: 14.709358 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%