4-(1H-1,2,4-triazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride

• ChemBase ID: 238139
• Molecular Formular: C9H9Cl2N3O2S
• Molecular Mass: 294.15766
• Monoisotopic Mass: 292.9792529
• SMILES: S(=O)(=O)(c1ccc(Cn2ncnc2)cc1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Cn1ncnc1.Cl
• InChI: InChI=1S/C9H8ClN3O2S.ClH/c10-16(14,15)9-3-1-8(2-4-9)5-13-7-11-6-12-13;/h1-4,6-7H,5H2;1H
• InChIKey: BYHSRYRUTBWOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 4-(1,2,4-triazol-1-ylmethyl)benzenesulfonyl chloride hydrochloride
• Synonyms: 4-(1H-1,2,4-triazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD22375349
• PubChem SID: 164294049
• PubChem CID: 71756101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3851398
• LogD (pH = 7.4): 1.3853595
• Log P: 1.3853624
• Molar Refractivity: 72.9423 cm^3
• Polarizability: 23.73769 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%