4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide

C25H20N6O3S — CID 16516016

IUPAC4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C25H20N6O3S/c26-22(33)17-10-12-18(13-11-17)27-21(32)15-35-25-29-28-24-30(14-16-6-2-1-3-7-16)23(34)19-8-4-5-9-20(19)31(24)25/h1-13H,14-15H2,(H2,26,33)(H,27,32)
InChIKeyCNIPQHXXHYSAOO-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.92
Rot. Bonds7

About 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide

4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 16516016) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID16516016
Molecular FormulaC25H20N6O3S
Molecular Weight484.54 g/mol
Exact Mass484.13
IUPAC Name4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C25H20N6O3S/c26-22(33)17-10-12-18(13-11-17)27-21(32)15-35-25-29-28-24-30(14-16-6-2-1-3-7-16)23(34)19-8-4-5-9-20(19)31(24)25/h1-13H,14-15H2,(H2,26,33)(H,27,32)
InChIKeyCNIPQHXXHYSAOO-UHFFFAOYSA-N
XLogP2.92
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide 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

N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16515981
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46295730
2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
N-(3-ethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 42375449
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
N-(4-tert-butylphenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2428311
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16515930
2,2-dimethyl-N-[4-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 24647266
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide (CID 16516016) is 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is CNIPQHXXHYSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c26-22(33)17-10-12-18(13-11-17)27-21(32)15-35-25-29-28-24-30(14-16-6-2-1-3-7-16)23(34)19-8-4-5-9-20(19)31(24)25/h1-13H,14-15H2,(H2,26,33)(H,27,32).
What are the key properties of 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 484.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 16516016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).