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

• ChemBase ID: 252767
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C15H17ClN4O/c16-10-14(21)17-12-6-4-5-11(9-12)15-19-18-13-7-2-1-3-8-20(13)15/h4-6,9H,1-3,7-8,10H2,(H,17,21)
• InChIKey: FFXHIWKGSNSWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691123
• PubChem SID: 164308677
• PubChem CID: 16227409

CALCULATED PROPERTIES

• Acid pKa: 13.211068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1562455
• LogD (pH = 7.4): 2.1570191
• Log P: 2.1570296
• Molar Refractivity: 95.3815 cm^3
• Polarizability: 31.562746 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%