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

C18H17F3N4O2 — CID 4912474

IUPAC9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C18H17F3N4O2/c1-2-27-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h3-4,6,9,15H,2,5,7-8H2,1H3,(H,22,23,24)
InChIKeyVFEZPZKOBLABIG-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.72
Rot. Bonds3

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

9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4912474) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4912474
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(C(F)(F)F)nn21
InChIInChI=1S/C18H17F3N4O2/c1-2-27-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h3-4,6,9,15H,2,5,7-8H2,1H3,(H,22,23,24)
InChIKeyVFEZPZKOBLABIG-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S,9R)-9-(2-ethoxyphenyl)-6-methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904569
2-(2-chlorophenyl)-9-(2-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776145
9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554035
(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136793378
(9R)-2-ethylsulfanyl-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611545
9-(5-methylthiophen-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4905045
2-[(2-chlorophenyl)methylsulfanyl]-9-(2-propoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135664814
9-(2-methoxyphenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573020
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(9S)-2-ethylsulfanyl-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611543
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
(6R,9R)-6-methyl-9-(2-methylphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135934276

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4912474) is 9-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(C(F)(F)F)nn21.
What is the InChIKey of 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VFEZPZKOBLABIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-2-27-13-9-4-3-6-10(13)15-14-11(7-5-8-12(14)26)22-17-23-16(18(19,20)21)24-25(15)17/h3-4,6,9,15H,2,5,7-8H2,1H3,(H,22,23,24).
What are the key properties of 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 378.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4912474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).