(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H16F4N4O — CID 136690508

IUPAC(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(F)c1
InChIInChI=1S/C18H16F4N4O/c1-17(2)7-11-13(12(27)8-17)14(9-4-3-5-10(19)6-9)26-16(23-11)24-15(25-26)18(20,21)22/h3-6,14H,7-8H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyZOWIFDQJTONEEK-AWEZNQCLSA-N
MW380.35 g/mol
LogP4.09
Rot. Bonds1

About (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136690508) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136690508
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(F)c1
InChIInChI=1S/C18H16F4N4O/c1-17(2)7-11-13(12(27)8-17)14(9-4-3-5-10(19)6-9)26-16(23-11)24-15(25-26)18(20,21)22/h3-6,14H,7-8H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyZOWIFDQJTONEEK-AWEZNQCLSA-N
XLogP4.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(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
(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
6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3608369
2-(4-fluorophenyl)-9-(3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573877
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554686
9-(4-fluorophenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581122
2-(2-fluorophenyl)-6,6-dimethyl-9-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704187
6,6-dimethyl-2-(2-methylphenyl)-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670413
(9S)-9-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806845
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135699921
(9R)-9-(3-bromo-4-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136701395
2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936594

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136690508) is (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1cccc(F)c1.
What is the InChIKey of (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZOWIFDQJTONEEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F4N4O/c1-17(2)7-11-13(12(27)8-17)14(9-4-3-5-10(19)6-9)26-16(23-11)24-15(25-26)18(20,21)22/h3-6,14H,7-8H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 380.35 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-fluorophenyl)-6,6-dimethyl-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136690508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).