2-chloro-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide

• ChemBase ID: 252581
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: n12c(nnc1CCCCC2)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C15H17ClN4O/c16-10-14(21)17-12-7-5-11(6-8-12)15-19-18-13-4-2-1-3-9-20(13)15/h5-8H,1-4,9-10H2,(H,17,21)
• InChIKey: YHHRGJVKRFANBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenyl)acetamide
• Synonyms: 2-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08444412
• PubChem SID: 164308491
• PubChem CID: 16227306

CALCULATED PROPERTIES

• Acid pKa: 13.098708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1561906
• LogD (pH = 7.4): 2.1570182
• Log P: 2.1570296
• Molar Refractivity: 95.3815 cm^3
• Polarizability: 31.561543 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%