4-chloro-3-oxo-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}butanenitrile

• ChemBase ID: 247121
• Molecular Formular: C11H13ClN4O
• Molecular Mass: 252.70012
• Monoisotopic Mass: 252.07778874
• SMILES: c1(n2c(nn1)CCCCC2)C(C#N)C(=O)CCl
• Canonical SMILES: ClCC(=O)C(c1nnc2n1CCCCC2)C#N
• InChI: InChI=1S/C11H13ClN4O/c12-6-9(17)8(7-13)11-15-14-10-4-2-1-3-5-16(10)11/h8H,1-6H2
• InChIKey: RBHUKKVETQBKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655390
• PubChem SID: 164303031
• PubChem CID: 4962008

CALCULATED PROPERTIES

• Acid pKa: 6.900394
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.01416
• LogD (pH = 7.4): 0.41362563
• Log P: 1.0320954
• Molar Refractivity: 65.0238 cm^3
• Polarizability: 23.795755 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%