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

• ChemBase ID: 254463
• Molecular Formular: C13H15ClN4
• Molecular Mass: 262.738
• Monoisotopic Mass: 262.09852418
• SMILES: c1(n2c(nn1)CCCCC2)c1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)c1nnc2n1CCCCC2)Cl
• InChI: InChI=1S/C13H15ClN4/c14-11-6-5-9(15)8-10(11)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
• InChIKey: MITLHMHSOGACLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802191
• PubChem SID: 164310373
• PubChem CID: 17535112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1551137
• LogD (pH = 7.4): 2.1570692
• Log P: 2.1570942
• Molar Refractivity: 85.2705 cm^3
• Polarizability: 27.860971 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%