2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

• ChemBase ID: 120846
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n12c(=O)[nH]nc1CCCCC2
• Canonical SMILES: O=c1[nH]nc2n1CCCCC2
• InChI: InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
• InChIKey: LBVMECGJURCSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
• IUPAC Traditional name: 2H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
• Synonyms: 6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one; 2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one

Database IDs

• CAS Number: 27182-43-0
• MDL Number: MFCD00729341
• PubChem SID: 162215199
• PubChem CID: 658233

CALCULATED PROPERTIES

• Acid pKa: 10.517774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7799541
• LogD (pH = 7.4): 0.7796518
• Log P: 0.77995795
• Molar Refractivity: 40.1596 cm^3
• Polarizability: 15.278986 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%