4H,5H-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethanamine

• ChemBase ID: 254490
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n12c(nnc1CCc1c2cccc1)CN
• Canonical SMILES: NCc1nnc2n1c1ccccc1CC2
• InChI: InChI=1S/C11H12N4/c12-7-11-14-13-10-6-5-8-3-1-2-4-9(8)15(10)11/h1-4H,5-7,12H2
• InChIKey: YUHUBXKUTVBRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethanamine
• IUPAC Traditional name: 4H,5H-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethanamine
• Synonyms: 1-(4,5-dihydro[1,2,4]triazolo[4,3-a]quinolin-1-yl)methanamine

Database IDs

• MDL Number: MFCD09802203
• PubChem SID: 164310400
• PubChem CID: 26695424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.585902
• LogD (pH = 7.4): -0.8370589
• Log P: -0.201
• Molar Refractivity: 69.7286 cm^3
• Polarizability: 22.700874 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%