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

• ChemBase ID: 255836
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c1(n2c(nn1)CCCCC2)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H16N4/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9,14H2
• InChIKey: VFBYIWGNEQPFKZ-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}aniline
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
• Synonyms: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-a]azepin-3-yl}aniline

Database IDs

• MDL Number: MFCD02251853
• PubChem SID: 164311746
• PubChem CID: 746455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5501939
• LogD (pH = 7.4): 1.5530134
• Log P: 1.5530496
• Molar Refractivity: 80.4657 cm^3
• Polarizability: 25.9932 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%