7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C12H9F3N4O — CID 135633472

IUPAC7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2ccccc2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)10-17-11-16-9(20)6-8(19(11)18-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18,20)
InChIKeyNJQAGTJETROQKR-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.23
Rot. Bonds1

About 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 135633472) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID135633472
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2ccccc2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C12H9F3N4O/c13-12(14,15)10-17-11-16-9(20)6-8(19(11)18-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18,20)
InChIKeyNJQAGTJETROQKR-UHFFFAOYSA-N
XLogP2.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
CID 4921681
N-(4-fluorophenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4906492
N-(2-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4904884
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
(6S,8aR,9S)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035433
(6R,8aS,9R)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035434
(2R)-N-[(7R)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylbutanamide
CID 1398014
N-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylbutanamide
CID 4575078
N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4314927
2,4-dichloro-N-[(7S)-5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 1399237
1-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 942392
(7R)-N-(4-ethylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 137095726

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 135633472) is 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1CC(c2ccccc2)n2nc(C(F)(F)F)nc2N1.
What is the InChIKey of 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is NJQAGTJETROQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c13-12(14,15)10-17-11-16-9(20)6-8(19(11)18-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,16,17,18,20).
What are the key properties of 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 282.23 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135633472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).