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

• ChemBase ID: 76317
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: n12c(nnc1CCCCC2)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2
• InChIKey: WDFYWYRBKLWXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 743444-21-5
• MDL Number: MFCD05263116
• PubChem SID: 162041223
• PubChem CID: 2113244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.547041
• LogD (pH = 7.4): 1.5529734
• Log P: 1.5530496
• Molar Refractivity: 80.4657 cm^3
• Polarizability: 25.9936 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%