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

• ChemBase ID: 241764
• Molecular Formular: C10H10ClN3O3S
• Molecular Mass: 287.7227
• Monoisotopic Mass: 287.01313988
• SMILES: S(=O)(=O)(c1ccc(OCc2ncnn2C)cc1)Cl
• Canonical SMILES: Cn1ncnc1COc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClN3O3S/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
• InChIKey: ZQPFOUNCXUXDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21267959
• PubChem SID: 164297674
• PubChem CID: 65601494

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3008325
• LogD (pH = 7.4): 1.3008573
• Log P: 1.3008575
• Molar Refractivity: 78.7325 cm^3
• Polarizability: 26.29379 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -1.028

Product Information

• Purity: 95%