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

• ChemBase ID: 85782
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: n1(c(nnn1)S)CC
• Canonical SMILES: CCn1nnnc1S
• InChI: InChI=1S/C3H6N4S/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
• InChIKey: JLQLTELAOKOFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15217-53-5
• MDL Number: MFCD00129973
• PubChem SID: 162072898
• PubChem CID: 3034248

CALCULATED PROPERTIES

• Acid pKa: 7.2637224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47983813
• LogD (pH = 7.4): 0.13420725
• Log P: 0.48697683
• Molar Refractivity: 45.7663 cm^3
• Polarizability: 12.133679 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%