4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H15F3N4O4 — CID 25333534

IUPAC4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nnc12
InChIInChI=1S/C22H15F3N4O4/c1-2-28-20(31)14-5-3-4-6-16(14)29-18(26-27-21(28)29)11-32-12-7-8-13-15(22(23,24)25)10-19(30)33-17(13)9-12/h3-10H,2,11H2,1H3
InChIKeyOZPYIIMVYCYURW-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.77
Rot. Bonds4

About 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 25333534) has the molecular formula C22H15F3N4O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID25333534
Molecular FormulaC22H15F3N4O4
Molecular Weight456.38 g/mol
Exact Mass456.10
IUPAC Name4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(COc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nnc12
InChIInChI=1S/C22H15F3N4O4/c1-2-28-20(31)14-5-3-4-6-16(14)29-18(26-27-21(28)29)11-32-12-7-8-13-15(22(23,24)25)10-19(30)33-17(13)9-12/h3-10H,2,11H2,1H3
InChIKeyOZPYIIMVYCYURW-UHFFFAOYSA-N
XLogP3.77
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 25333534) is 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(COc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nnc12.
What is the InChIKey of 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OZPYIIMVYCYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4/c1-2-28-20(31)14-5-3-4-6-16(14)29-18(26-27-21(28)29)11-32-12-7-8-13-15(22(23,24)25)10-19(30)33-17(13)9-12/h3-10H,2,11H2,1H3.
What are the key properties of 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 456.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 25333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).