4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 81012
• Molecular Formular: C4H5N3OS
• Molecular Mass: 143.167
• Monoisotopic Mass: 143.0153328
• SMILES: n1nc(c(s1)C(=O)N)C
• Canonical SMILES: NC(=O)c1snnc1C
• InChI: InChI=1S/C4H5N3OS/c1-2-3(4(5)8)9-7-6-2/h1H3,(H2,5,8)
• InChIKey: SJWSGYOCBFJBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-Methyl-1,2,3-thiadiazole-5-carboxamide

Database IDs

• CAS Number: 175136-67-1
• MDL Number: MFCD00052214
• PubChem SID: 162068131
• PubChem CID: 2776853

CALCULATED PROPERTIES

• Acid pKa: 10.0724745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3235565
• LogD (pH = 7.4): -0.32274514
• Log P: -0.32356668
• Molar Refractivity: 33.81 cm^3
• Polarizability: 12.05387 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant