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

• ChemBase ID: 256648
• Molecular Formular: C3H4N4S
• Molecular Mass: 128.15566
• Monoisotopic Mass: 128.01566715
• SMILES: c1(nnc[nH]1)C(=S)N
• Canonical SMILES: NC(=S)c1nnc[nH]1
• InChI: InChI=1S/C3H4N4S/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
• InChIKey: VYJPYFZLFQUVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046139
• PubChem SID: 164312558
• PubChem CID: 5275717

CALCULATED PROPERTIES

• Acid pKa: 8.87332
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9879213
• LogD (pH = 7.4): -1.0004821
• Log P: -0.9876211
• Molar Refractivity: 35.7755 cm^3
• Polarizability: 12.505123 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.76

Product Information

• Purity: 95%