6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

• ChemBase ID: 242569
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n1c2n(nc1N)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2n(c1)nc(n2)N
• InChI: InChI=1S/C6H5ClN4/c7-4-1-2-5-9-6(8)10-11(5)3-4/h1-3H,(H2,8,10)
• InChIKey: LXNPYPUQZKXAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• IUPAC Traditional name: 6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• Synonyms: 6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Database IDs

• MDL Number: MFCD11846610
• PubChem SID: 164298479
• PubChem CID: 71627145

CALCULATED PROPERTIES

• Acid pKa: 15.353196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6174734
• LogD (pH = 7.4): 1.6186962
• Log P: 1.6187118
• Molar Refractivity: 54.2029 cm^3
• Polarizability: 15.478175 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%