1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H26N4O4S2 — CID 55833448

IUPAC1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SCCCS(=O)(=O)c3ccccc3)nnc12
InChIInChI=1S/C23H26N4O4S2/c1-2-31-15-8-14-26-21(28)19-12-6-7-13-20(19)27-22(26)24-25-23(27)32-16-9-17-33(29,30)18-10-4-3-5-11-18/h3-7,10-13H,2,8-9,14-17H2,1H3
InChIKeyHGDFTXUFJIMIIU-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.43
Rot. Bonds11

About 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55833448) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID55833448
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCCn1c(=O)c2ccccc2n2c(SCCCS(=O)(=O)c3ccccc3)nnc12
InChIInChI=1S/C23H26N4O4S2/c1-2-31-15-8-14-26-21(28)19-12-6-7-13-20(19)27-22(26)24-25-23(27)32-16-9-17-33(29,30)18-10-4-3-5-11-18/h3-7,10-13H,2,8-9,14-17H2,1H3
InChIKeyHGDFTXUFJIMIIU-UHFFFAOYSA-N
XLogP3.43
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39808421
4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60590691
4-(3-ethoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529696
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-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499
1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60585490
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7981473
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55833448) is 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SCCCS(=O)(=O)c3ccccc3)nnc12.
What is the InChIKey of 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HGDFTXUFJIMIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-2-31-15-8-14-26-21(28)19-12-6-7-13-20(19)27-22(26)24-25-23(27)32-16-9-17-33(29,30)18-10-4-3-5-11-18/h3-7,10-13H,2,8-9,14-17H2,1H3.
What are the key properties of 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 486.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55833448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).