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

• ChemBase ID: 27719
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1(c(nnc1CC)S)CC
• Canonical SMILES: CCn1c(S)nnc1CC
• InChI: InChI=1S/C6H11N3S/c1-3-5-7-8-6(10)9(5)4-2/h3-4H2,1-2H3,(H,8,10)
• InChIKey: ZOZYDHORRSFYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29448-78-0
• MDL Number: MFCD03423405
• PubChem SID: 160991026
• PubChem CID: 3829820

CALCULATED PROPERTIES

• Acid pKa: 7.9254627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0738716
• LogD (pH = 7.4): 0.9673406
• Log P: 1.0758659
• Molar Refractivity: 45.425 cm^3
• Polarizability: 16.544212 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false