5-(4-methylbenzenesulfonamido)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 116672
• Molecular Formular: C10H11N5O3S
• Molecular Mass: 281.29104
• Monoisotopic Mass: 281.05826024
• SMILES: c1(c(nn[nH]1)C(=O)N)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1[nH]nnc1C(=O)N
• InChI: InChI=1S/C10H11N5O3S/c1-6-2-4-7(5-3-6)19(17,18)14-10-8(9(11)16)12-15-13-10/h2-5H,1H3,(H2,11,16)(H2,12,13,14,15)
• InChIKey: OQMLUDWVFQVBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylbenzenesulfonamido)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-(4-methylbenzenesulfonamido)-1H-1,2,3-triazole-4-carboxamide
• Synonyms: 5-{[(4-methylphenyl)sulfonyl]amino}-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD01957776
• PubChem SID: 162102327
• PubChem CID: 6404013

CALCULATED PROPERTIES

• Acid pKa: 6.559077
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19033194
• LogD (pH = 7.4): -0.5756821
• Log P: 0.22342227
• Molar Refractivity: 67.9355 cm^3
• Polarizability: 25.888147 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.2

Product Information

• Purity: 95+%