2-[4-(dimethylamino)phenyl]-7-(trifluoromethyl)-2,3-dihydro-1,2,4-benzotriazin-3-one

• ChemBase ID: 71587
• Molecular Formular: C16H13F3N4O
• Molecular Mass: 334.2958296
• Monoisotopic Mass: 334.10414572
• SMILES: n1n(c(=O)nc2c1cc(C(F)(F)F)cc2)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)n1nc2cc(ccc2nc1=O)C(F)(F)F)C
• InChI: InChI=1S/C16H13F3N4O/c1-22(2)11-4-6-12(7-5-11)23-15(24)20-13-8-3-10(16(17,18)19)9-14(13)21-23/h3-9H,1-2H3
• InChIKey: JFZKDEZWGWSLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-7-(trifluoromethyl)-2,3-dihydro-1,2,4-benzotriazin-3-one
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-7-(trifluoromethyl)-1,2,4-benzotriazin-3-one
• Synonyms: 2-[4-(Dimethylamino)phenyl]-7-(trifluoromethyl)-1,2,4-benzotriazin-3(2H)-one

Database IDs

• PubChem SID: 162103720
• PubChem CID: 56763749

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1247134
• LogD (pH = 7.4): 3.1306705
• Log P: 3.130747
• Molar Refractivity: 86.0532 cm^3
• Polarizability: 29.884499 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT