1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H24F2N4O3S — CID 60585490

IUPAC1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SC(C)c3ccc(OC(F)F)cc3)nnc12
InChIInChI=1S/C23H24F2N4O3S/c1-3-31-14-6-13-28-20(30)18-7-4-5-8-19(18)29-22(28)26-27-23(29)33-15(2)16-9-11-17(12-10-16)32-21(24)25/h4-5,7-12,15,21H,3,6,13-14H2,1-2H3
InChIKeyWQJJVGDCRYNEDH-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.93
Rot. Bonds10

About 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60585490) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60585490
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SC(C)c3ccc(OC(F)F)cc3)nnc12
InChIInChI=1S/C23H24F2N4O3S/c1-3-31-14-6-13-28-20(30)18-7-4-5-8-19(18)29-22(28)26-27-23(29)33-15(2)16-9-11-17(12-10-16)32-21(24)25/h4-5,7-12,15,21H,3,6,13-14H2,1-2H3
InChIKeyWQJJVGDCRYNEDH-UHFFFAOYSA-N
XLogP4.93
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529696
1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493537
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide
CID 46689341
1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540888
4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31107001
1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55833448
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60585490) is 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SC(C)c3ccc(OC(F)F)cc3)nnc12.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WQJJVGDCRYNEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-3-31-14-6-13-28-20(30)18-7-4-5-8-19(18)29-22(28)26-27-23(29)33-15(2)16-9-11-17(12-10-16)32-21(24)25/h4-5,7-12,15,21H,3,6,13-14H2,1-2H3.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 474.53 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60585490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).