3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile

C21H19N5O2S — CID 60514327

IUPAC3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile
SMILESCCCn1c(=O)c2ccccc2n2c(SCCOc3cccc(C#N)c3)nnc12
InChIInChI=1S/C21H19N5O2S/c1-2-10-25-19(27)17-8-3-4-9-18(17)26-20(25)23-24-21(26)29-12-11-28-16-7-5-6-15(13-16)14-22/h3-9,13H,2,10-12H2,1H3
InChIKeyCFSQDKZYLUQMOH-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.50
Rot. Bonds7

About 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile

3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 60514327) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID60514327
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile
SMILESCCCn1c(=O)c2ccccc2n2c(SCCOc3cccc(C#N)c3)nnc12
InChIInChI=1S/C21H19N5O2S/c1-2-10-25-19(27)17-8-3-4-9-18(17)26-20(25)23-24-21(26)29-12-11-28-16-7-5-6-15(13-16)14-22/h3-9,13H,2,10-12H2,1H3
InChIKeyCFSQDKZYLUQMOH-UHFFFAOYSA-N
XLogP3.50
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile with MolForge

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Related Compounds

1-[2-(4-methylphenoxy)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493020
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
CID 55841015
4-(2,6-dimethylphenyl)-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5027596
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile (CID 60514327) is 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile is CCCn1c(=O)c2ccccc2n2c(SCCOc3cccc(C#N)c3)nnc12.
What is the InChIKey of 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is CFSQDKZYLUQMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-10-25-19(27)17-8-3-4-9-18(17)26-20(25)23-24-21(26)29-12-11-28-16-7-5-6-15(13-16)14-22/h3-9,13H,2,10-12H2,1H3.
What are the key properties of 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile?
3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).