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

C18H17F3N4O — CID 3775590

IUPAC6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O/c1-17(2)7-12-14(13(26)8-17)15(25-16(24-12)22-9-23-25)10-3-5-11(6-4-10)18(19,20)21/h3-6,9,15H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyZKIDLZUXOXQDTH-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.95
Rot. Bonds1

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

6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3775590) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3775590
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O/c1-17(2)7-12-14(13(26)8-17)15(25-16(24-12)22-9-23-25)10-3-5-11(6-4-10)18(19,20)21/h3-6,9,15H,7-8H2,1-2H3,(H,22,23,24)
InChIKeyZKIDLZUXOXQDTH-UHFFFAOYSA-N
XLogP3.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3775590) is 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZKIDLZUXOXQDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-17(2)7-12-14(13(26)8-17)15(25-16(24-12)22-9-23-25)10-3-5-11(6-4-10)18(19,20)21/h3-6,9,15H,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 362.36 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3775590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).