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

• ChemBase ID: 229726
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H17ClN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2
• InChIKey: YQKRIMJFYVFGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02988186
• PubChem SID: 164285636
• PubChem CID: 659545

CALCULATED PROPERTIES

• Acid pKa: 18.060541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2309356
• LogD (pH = 7.4): 2.2316585
• Log P: 2.2316675
• Molar Refractivity: 79.6019 cm^3
• Polarizability: 29.017073 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%