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

C17H15F3N4O — CID 3159877

IUPAC6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1C2c1ccccc1
InChIInChI=1S/C17H15F3N4O/c1-9-7-11-13(12(25)8-9)14(10-5-3-2-4-6-10)24-16(21-11)22-15(23-24)17(18,19)20/h2-6,9,14H,7-8H2,1H3,(H,21,22,23)
InChIKeyHPHLQXGLDTWYKJ-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.56
Rot. Bonds1

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

6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3159877) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3159877
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1C2c1ccccc1
InChIInChI=1S/C17H15F3N4O/c1-9-7-11-13(12(25)8-9)14(10-5-3-2-4-6-10)24-16(21-11)22-15(23-24)17(18,19)20/h2-6,9,14H,7-8H2,1H3,(H,21,22,23)
InChIKeyHPHLQXGLDTWYKJ-UHFFFAOYSA-N
XLogP3.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3159877) is 6-methyl-9-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 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1C2c1ccccc1.
What is the InChIKey of 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is HPHLQXGLDTWYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-9-7-11-13(12(25)8-9)14(10-5-3-2-4-6-10)24-16(21-11)22-15(23-24)17(18,19)20/h2-6,9,14H,7-8H2,1H3,(H,21,22,23).
What are the key properties of 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 348.33 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-phenyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3159877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).