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

• ChemBase ID: 229744
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n12c(nnc1CCCCC2)CNc1ccccc1
• Canonical SMILES: c1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H18N4/c1-3-7-12(8-4-1)15-11-14-17-16-13-9-5-2-6-10-18(13)14/h1,3-4,7-8,15H,2,5-6,9-11H2
• InChIKey: OOJNELXWRKRYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02103070
• PubChem SID: 164285654
• PubChem CID: 2310790

CALCULATED PROPERTIES

• Acid pKa: 18.58788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6264871
• LogD (pH = 7.4): 1.6276087
• Log P: 1.627623
• Molar Refractivity: 74.7971 cm^3
• Polarizability: 27.157148 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%