7-(4-methoxyphenyl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine

• ChemBase ID: 72133
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12n(C(C(C(N1)c1ccccc1)N)c1ccc(cc1)OC)ncn2
• Canonical SMILES: COc1ccc(cc1)C1C(N)C(Nc2n1ncn2)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-24-14-9-7-13(8-10-14)17-15(19)16(12-5-3-2-4-6-12)22-18-20-11-21-23(17)18/h2-11,15-17H,19H2,1H3,(H,20,21,22)
• InChIKey: QAKWCDKFQTULHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
• IUPAC Traditional name: 7-(4-methoxyphenyl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine
• Synonyms: 7-(4-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-amine

Database IDs

• PubChem SID: 162103993
• PubChem CID: 71299954

CALCULATED PROPERTIES

• Acid pKa: 16.664934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.50410837
• LogD (pH = 7.4): 0.8817272
• Log P: 2.3736818
• Molar Refractivity: 104.4824 cm^3
• Polarizability: 35.32618 Å^3
• Polar Surface Area: 77.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT