1H-1,2,3-triazole-5-carbothioamide

• ChemBase ID: 799615
• Molecular Formular: C3H4N4S
• Molecular Mass: 128.15566
• Monoisotopic Mass: 128.01566715
• SMILES: [nH]1nncc1C(=S)N
• Canonical SMILES: NC(=S)c1cnn[nH]1
• InChI: InChI=1S/C3H4N4S/c4-3(8)2-1-5-7-6-2/h1H,(H2,4,8)(H,5,6,7)
• InChIKey: RMDLSLIMPDVLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-triazole-5-carbothioamide; 1H-1,2,3-triazole-4-carbothioamide
• IUPAC Traditional name: 3H-1,2,3-triazole-4-carbothioamide; 1H-1,2,3-triazole-4-carbothioamide
• Synonyms: 1H-1,2,3-triazole-5-carbothioamide; 1H-[1,2,3]TRIAZOLE-4-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 885280-96-6; 53897-99-7

CALCULATED PROPERTIES

• Acid pKa: 6.5287027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.015643254
• LogD (pH = 7.4): -0.8797316
• Log P: 0.022914171
• Molar Refractivity: 34.7997 cm^3
• Polarizability: 12.498393 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%