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

• ChemBase ID: 229725
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4O/c1-20-13-8-6-12(7-9-13)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3
• InChIKey: AWKXJCLYDTZUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• IUPAC Traditional name: 4-methoxy-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• Synonyms: (4-Methoxy-phenyl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD02708789
• PubChem SID: 164285635
• PubChem CID: 2311140

CALCULATED PROPERTIES

• Acid pKa: 19.978941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4613842
• LogD (pH = 7.4): 1.4698428
• Log P: 1.4699516
• Molar Refractivity: 81.2603 cm^3
• Polarizability: 29.674656 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%