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

• ChemBase ID: 72134
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c12n(C(C(C(N1)c1ccc(N(C)C)cc1)N)c1ccccc1)ncn2
• Canonical SMILES: NC1C(Nc2n(C1c1ccccc1)ncn2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H22N6/c1-24(2)15-10-8-13(9-11-15)17-16(20)18(14-6-4-3-5-7-14)25-19(23-17)21-12-22-25/h3-12,16-18H,20H2,1-2H3,(H,21,22,23)
• InChIKey: WXYHLZGFKWPBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104261
• PubChem CID: 22426933

CALCULATED PROPERTIES

• Acid pKa: 16.664835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32078013
• LogD (pH = 7.4): 1.1065874
• Log P: 2.639397
• Molar Refractivity: 112.4478 cm^3
• Polarizability: 37.636364 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT