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

• ChemBase ID: 229156
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: n12c(nnc1CCCCC2)CC#N
• Canonical SMILES: N#CCc1nnc2n1CCCCC2
• InChI: InChI=1S/C9H12N4/c10-6-5-9-12-11-8-4-2-1-3-7-13(8)9/h1-5,7H2
• InChIKey: PSFLXSYUOJMEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116598-69-7
• MDL Number: MFCD00980781
• PubChem SID: 164285066
• PubChem CID: 2849424

CALCULATED PROPERTIES

• Acid pKa: 12.02596
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43005705
• LogD (pH = 7.4): 0.43043208
• Log P: 0.43044728
• Molar Refractivity: 50.4278 cm^3
• Polarizability: 18.126293 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.407

Product Information

• Purity: 95%