4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H26N4O3S — CID 16516902

IUPAC4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OCC)cc3)nnc12
InChIInChI=1S/C23H26N4O3S/c1-3-5-14-26-21(28)19-8-6-7-9-20(19)27-22(26)24-25-23(27)31-16-15-30-18-12-10-17(11-13-18)29-4-2/h6-13H,3-5,14-16H2,1-2H3
InChIKeyBNGQCFWDRNGVJR-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.41
Rot. Bonds10

About 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16516902) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16516902
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OCC)cc3)nnc12
InChIInChI=1S/C23H26N4O3S/c1-3-5-14-26-21(28)19-8-6-7-9-20(19)27-22(26)24-25-23(27)31-16-15-30-18-12-10-17(11-13-18)29-4-2/h6-13H,3-5,14-16H2,1-2H3
InChIKeyBNGQCFWDRNGVJR-UHFFFAOYSA-N
XLogP4.41
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
1-[2-(4-methylphenoxy)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493020
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
4-butyl-1-[(2-ethoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685066
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
CID 55841015
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
4-(2,6-dimethylphenyl)-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5027596
3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile
CID 60514327
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16516902) is 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OCC)cc3)nnc12.
What is the InChIKey of 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is BNGQCFWDRNGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-5-14-26-21(28)19-8-6-7-9-20(19)27-22(26)24-25-23(27)31-16-15-30-18-12-10-17(11-13-18)29-4-2/h6-13H,3-5,14-16H2,1-2H3.
What are the key properties of 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 438.55 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16516902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).