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

• ChemBase ID: 253456
• Molecular Formular: C13H15ClN4
• Molecular Mass: 262.738
• Monoisotopic Mass: 262.09852418
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(c(cc1)Cl)N
• Canonical SMILES: Nc1cc(ccc1Cl)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H15ClN4/c14-10-6-5-9(8-11(10)15)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
• InChIKey: DIRVGHCUQQIASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040519
• PubChem SID: 164309366
• PubChem CID: 16227832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1561017
• LogD (pH = 7.4): 2.1570816
• Log P: 2.1570942
• Molar Refractivity: 85.2705 cm^3
• Polarizability: 27.86019 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%