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

• ChemBase ID: 229745
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n12c(nnc1CCCCC2)CNc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H20N4O/c1-20-13-7-5-6-12(10-13)16-11-15-18-17-14-8-3-2-4-9-19(14)15/h5-7,10,16H,2-4,8-9,11H2,1H3
• InChIKey: KSGAOOFLLRQUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655896
• PubChem SID: 164285655
• PubChem CID: 2386043

CALCULATED PROPERTIES

• Acid pKa: 17.71925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4692959
• LogD (pH = 7.4): 1.4699434
• Log P: 1.4699516
• Molar Refractivity: 81.2603 cm^3
• Polarizability: 29.675821 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.221

Product Information

• Purity: 95%