2-chloro-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 14357
• Molecular Formular: C9H8ClN5O
• Molecular Mass: 237.64572
• Monoisotopic Mass: 237.04173758
• SMILES: c1(n2cnnn2)ccc(cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C9H8ClN5O/c10-5-9(16)12-7-1-3-8(4-2-7)15-6-11-13-14-15/h1-4,6H,5H2,(H,12,16)
• InChIKey: RJSDVFFKEOEUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-tetrazol-1-yl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02314785
• PubChem SID: 160977664
• PubChem CID: 1132115

CALCULATED PROPERTIES

• Acid pKa: 14.297428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7857243
• LogD (pH = 7.4): 0.7857243
• Log P: 0.78572434
• Molar Refractivity: 62.6091 cm^3
• Polarizability: 22.432451 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false