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

• ChemBase ID: 250762
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n1(c(nnn1)S)C1CC1
• Canonical SMILES: Sc1nnnn1C1CC1
• InChI: InChI=1S/C4H6N4S/c9-4-5-6-7-8(4)3-1-2-3/h3H,1-2H2,(H,5,7,9)
• InChIKey: GBAMURSLHHWGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271790
• PubChem SID: 164306672
• PubChem CID: 7131465

CALCULATED PROPERTIES

• Acid pKa: 7.2433963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5882558
• LogD (pH = 7.4): 0.23211744
• Log P: 0.5957334
• Molar Refractivity: 48.2289 cm^3
• Polarizability: 13.249491 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.086

Product Information

• Purity: 95%