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

• ChemBase ID: 254360
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(c(cc1)C)N
• Canonical SMILES: Nc1cc(ccc1C)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H18N4/c1-10-6-7-11(9-12(10)15)14-17-16-13-5-3-2-4-8-18(13)14/h6-7,9H,2-5,8,15H2,1H3
• InChIKey: VYMNFXLUICXQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802151
• PubChem SID: 164310270
• PubChem CID: 17525401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0618424
• LogD (pH = 7.4): 2.0664124
• Log P: 2.0664709
• Molar Refractivity: 85.5069 cm^3
• Polarizability: 27.75813 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%