1-phenyl-1H-1,2,3-triazole-4-carbothioamide

• ChemBase ID: 282261
• Molecular Formular: C9H8N4S
• Molecular Mass: 204.25162
• Monoisotopic Mass: 204.04696728
• SMILES: c1(nnn(c1)c1ccccc1)C(=S)N
• Canonical SMILES: NC(=S)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H8N4S/c10-9(14)8-6-13(12-11-8)7-4-2-1-3-5-7/h1-6H,(H2,10,14)
• InChIKey: ZUPHTBAUMKDDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,2,3-triazole-4-carbothioamide
• IUPAC Traditional name: 1-phenyl-1,2,3-triazole-4-carbothioamide
• Synonyms: 1-phenyl-1H-1,2,3-triazole-4-carbothioamide

Database IDs

• MDL Number: MFCD17480535
• PubChem SID: 180667792
• PubChem CID: 50989602

CALCULATED PROPERTIES

• Acid pKa: 11.082184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8045495
• LogD (pH = 7.4): 1.8046292
• Log P: 1.8045487
• Molar Refractivity: 59.474 cm^3
• Polarizability: 22.749176 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%