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

• ChemBase ID: 250101
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1(c(nnc1)S)CC
• Canonical SMILES: CCn1cnnc1S
• InChI: InChI=1S/C4H7N3S/c1-2-7-3-5-6-4(7)8/h3H,2H2,1H3,(H,6,8)
• InChIKey: VYCYFQLHLFRVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27105-98-2
• MDL Number: MFCD00185955
• PubChem SID: 164306011
• PubChem CID: 3546562

CALCULATED PROPERTIES

• Acid pKa: 7.599761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24880373
• LogD (pH = 7.4): 0.049887672
• Log P: 0.25226533
• Molar Refractivity: 36.3574 cm^3
• Polarizability: 12.953157 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -1.208

Product Information

• Purity: 95%