methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate

C23H24N4O5S — CID 55841015

IUPACmethyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C(=O)OC)cc3)nnc12
InChIInChI=1S/C23H24N4O5S/c1-30-13-5-12-26-20(28)18-6-3-4-7-19(18)27-22(26)24-25-23(27)33-15-14-32-17-10-8-16(9-11-17)21(29)31-2/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyGCKQFALBJOSJFR-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.04
Rot. Bonds10

About methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate

methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate (PubChem CID 55841015) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
PubChem CID55841015
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Namemethyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C(=O)OC)cc3)nnc12
InChIInChI=1S/C23H24N4O5S/c1-30-13-5-12-26-20(28)18-6-3-4-7-19(18)27-22(26)24-25-23(27)33-15-14-32-17-10-8-16(9-11-17)21(29)31-2/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyGCKQFALBJOSJFR-UHFFFAOYSA-N
XLogP3.04
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474
1-[2-(4-methylphenoxy)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493020
N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55484458
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565027
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate (CID 55841015) is methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate is COCCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C(=O)OC)cc3)nnc12.
What is the InChIKey of methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate?
The InChIKey is GCKQFALBJOSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-30-13-5-12-26-20(28)18-6-3-4-7-19(18)27-22(26)24-25-23(27)33-15-14-32-17-10-8-16(9-11-17)21(29)31-2/h3-4,6-11H,5,12-15H2,1-2H3.
What are the key properties of methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate?
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate has a molecular weight of 468.54 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate is sourced from PubChem (CID 55841015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).