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

• ChemBase ID: 229727
• Molecular Formular: C14H17FN4
• Molecular Mass: 260.3099832
• Monoisotopic Mass: 260.14372478
• SMILES: n12c(nnc1CCCCC2)CNc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H17FN4/c15-11-6-3-4-7-12(11)16-10-14-18-17-13-8-2-1-5-9-19(13)14/h3-4,6-7,16H,1-2,5,8-10H2
• InChIKey: WYSRPGBDMWSSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660607
• PubChem SID: 164285637
• PubChem CID: 3737374

CALCULATED PROPERTIES

• Acid pKa: 14.147438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7699181
• LogD (pH = 7.4): 1.7703197
• Log P: 1.7703248
• Molar Refractivity: 75.0135 cm^3
• Polarizability: 26.832546 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%