9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H19F3N4O — CID 4859237

IUPAC9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C23H19F3N4O/c1-13-7-9-15(10-8-13)20-19-17(27-22-28-21(23(24,25)26)29-30(20)22)11-16(12-18(19)31)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,27,28,29)
InChIKeyHFYMINZIHCTHIH-UHFFFAOYSA-N
MW424.43 g/mol
LogP5.02
Rot. Bonds2

About 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4859237) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4859237
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C23H19F3N4O/c1-13-7-9-15(10-8-13)20-19-17(27-22-28-21(23(24,25)26)29-30(20)22)11-16(12-18(19)31)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,27,28,29)
InChIKeyHFYMINZIHCTHIH-UHFFFAOYSA-N
XLogP5.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155461
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155459
(6R,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155507
(6S,9R)-9-(4-methylphenyl)-2-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155506
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
(6S,9R)-9-(4-methoxyphenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783519
(6R,9R)-9-[4-(dimethylamino)phenyl]-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904524
(6R,9S)-6-(furan-2-yl)-9-pyridin-4-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137031297
(6R,9S)-2-methyl-6-phenyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135557420
(6R,9S)-9-(4-ethoxyphenyl)-6-(furan-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137090471
(6S,9R)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904551
(6S,9S)-9-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904553

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4859237) is 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HFYMINZIHCTHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-13-7-9-15(10-8-13)20-19-17(27-22-28-21(23(24,25)26)29-30(20)22)11-16(12-18(19)31)14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,27,28,29).
What are the key properties of 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 424.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4859237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).