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

• ChemBase ID: 229724
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
• InChIKey: OPHPDLOQUPTISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• IUPAC Traditional name: 4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• Synonyms: (6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-p-tolyl-amine

Database IDs

• MDL Number: MFCD02699396
• PubChem SID: 164285634
• PubChem CID: 2310793

CALCULATED PROPERTIES

• Acid pKa: 19.284292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.13862
• LogD (pH = 7.4): 2.1410136
• Log P: 2.1410444
• Molar Refractivity: 79.8383 cm^3
• Polarizability: 28.921234 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%