N-[2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 171703
• Molecular Formular: C16H15IN4O2S
• Molecular Mass: 454.28537
• Monoisotopic Mass: 453.99604474
• SMILES: c1(ccc(c(c1)I)NS(=O)(=O)c1ccc(cc1)C)Cn1cncn1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1I)Cn1cncn1
• InChI: InChI=1S/C16H15IN4O2S/c1-12-2-5-14(6-3-12)24(22,23)20-16-7-4-13(8-15(16)17)9-21-11-18-10-19-21/h2-8,10-11,20H,9H2,1H3
• InChIKey: LOFAMCFIHKWTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-iodo-4-(1,2,4-triazol-1-ylmethyl)phenyl]-4-methylbenzenesulfonamide
• Synonyms: 1-(3-Iodo-N-tosyl-4-aminobenzyl)-1H-1,2,4-triazole; 2-Iodo-N-tosyl-4-(1H-1,2,4-triazol-1-ylmethyl)-benzenamine; 3-Iodo-N-tosyl-4-aminobenzotriazole

Database IDs

• PubChem SID: 164227613
• PubChem CID: 71749518

CALCULATED PROPERTIES

• Acid pKa: 9.210071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.368793
• LogD (pH = 7.4): 3.3631802
• Log P: 3.3690906
• Molar Refractivity: 113.984 cm^3
• Polarizability: 39.403282 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - I724560

Rizatriptan intermediate.