2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

C23H18N6O4S2 — CID 4025974

IUPAC2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C23H18N6O4S2/c24-35(32,33)17-10-6-7-15(13-17)25-20(30)14-34-23-27-26-22-28(16-8-2-1-3-9-16)21(31)18-11-4-5-12-19(18)29(22)23/h1-13H,14H2,(H,25,30)(H2,24,32,33)
InChIKeyVMFLGQOEQSUFNA-UHFFFAOYSA-N
MW506.57 g/mol
LogP2.41
Rot. Bonds6

About 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide

2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (PubChem CID 4025974) has the molecular formula C23H18N6O4S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
PubChem CID4025974
Molecular FormulaC23H18N6O4S2
Molecular Weight506.57 g/mol
Exact Mass506.08
IUPAC Name2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1
InChIInChI=1S/C23H18N6O4S2/c24-35(32,33)17-10-6-7-15(13-17)25-20(30)14-34-23-27-26-22-28(16-8-2-1-3-9-16)21(31)18-11-4-5-12-19(18)29(22)23/h1-13H,14H2,(H,25,30)(H2,24,32,33)
InChIKeyVMFLGQOEQSUFNA-UHFFFAOYSA-N
XLogP2.41
TPSA141.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
N-(4-tert-butylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342610
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 41498514
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700760
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612
N-(3-ethylphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29338370
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46669177
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2410386
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide (CID 4025974) is 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is NS(=O)(=O)c1cccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1.
What is the InChIKey of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
The InChIKey is VMFLGQOEQSUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4S2/c24-35(32,33)17-10-6-7-15(13-17)25-20(30)14-34-23-27-26-22-28(16-8-2-1-3-9-16)21(31)18-11-4-5-12-19(18)29(22)23/h1-13H,14H2,(H,25,30)(H2,24,32,33).
What are the key properties of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide?
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 506.57 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4025974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).