4-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]benzene-1-sulfonamide

• ChemBase ID: 241765
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: S(=O)(=O)(c1ccc(OCc2ncnn2C)cc1)N
• Canonical SMILES: Cn1ncnc1COc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H12N4O3S/c1-14-10(12-7-13-14)6-17-8-2-4-9(5-3-8)18(11,15)16/h2-5,7H,6H2,1H3,(H2,11,15,16)
• InChIKey: AVDBAORDBRKCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
• Synonyms: 4-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD21268459
• PubChem SID: 164297675
• PubChem CID: 65601156

CALCULATED PROPERTIES

• Acid pKa: 10.48814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.039443646
• LogD (pH = 7.4): -0.03972896
• Log P: -0.039414696
• Molar Refractivity: 76.6962 cm^3
• Polarizability: 25.500185 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.568

Product Information

• Purity: 95%