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

• ChemBase ID: 57513
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: [nH]1nc(nc1CC)S
• Canonical SMILES: CCc1nc(n[nH]1)S
• InChI: InChI=1S/C4H7N3S/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
• InChIKey: QKCNMYZGZIKYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7271-45-6
• MDL Number: MFCD01806883; MFCD13248675
• PubChem SID: 162062276
• PubChem CID: 7783984

CALCULATED PROPERTIES

• Acid pKa: 7.6982045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4921621
• LogD (pH = 7.4): 0.32492054
• Log P: 0.4953819
• Molar Refractivity: 35.7797 cm^3
• Polarizability: 12.954 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.54

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%