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

• ChemBase ID: 254826
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(n2c(nn1)CCCCC2)c1c(c(N)ccc1)C
• Canonical SMILES: Cc1c(N)cccc1c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H18N4/c1-10-11(6-5-7-12(10)15)14-17-16-13-8-3-2-4-9-18(13)14/h5-7H,2-4,8-9,15H2,1H3
• InChIKey: DCCJGJQHVLKHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11816820
• PubChem SID: 164310736
• PubChem CID: 39869482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0609539
• LogD (pH = 7.4): 2.066401
• Log P: 2.0664709
• Molar Refractivity: 85.5069 cm^3
• Polarizability: 27.759151 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%