2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

C24H22N6O3S — CID 55504613

IUPAC2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)Nc4cc(C)no4)nnc23)c(C)c1
InChIInChI=1S/C24H22N6O3S/c1-13-9-10-18(14(2)11-13)29-22(32)17-7-5-6-8-19(17)30-23(29)26-27-24(30)34-16(4)21(31)25-20-12-15(3)28-33-20/h5-12,16H,1-4H3,(H,25,31)
InChIKeyXUFMRQSHCZIOJS-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (PubChem CID 55504613) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
PubChem CID55504613
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)Nc4cc(C)no4)nnc23)c(C)c1
InChIInChI=1S/C24H22N6O3S/c1-13-9-10-18(14(2)11-13)29-22(32)17-7-5-6-8-19(17)30-23(29)26-27-24(30)34-16(4)21(31)25-20-12-15(3)28-33-20/h5-12,16H,1-4H3,(H,25,31)
InChIKeyXUFMRQSHCZIOJS-UHFFFAOYSA-N
XLogP4.07
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42984170
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16506887
(2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 7257096
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 16512881
1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55578086
(2S)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 41381612
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16512940
4-(2,5-dimethylphenyl)-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16577902
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42984519
2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 24501090

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (CID 55504613) is 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is Cc1ccc(-n2c(=O)c3ccccc3n3c(SC(C)C(=O)Nc4cc(C)no4)nnc23)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The InChIKey is XUFMRQSHCZIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-13-9-10-18(14(2)11-13)29-22(32)17-7-5-6-8-19(17)30-23(29)26-27-24(30)34-16(4)21(31)25-20-12-15(3)28-33-20/h5-12,16H,1-4H3,(H,25,31).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide has a molecular weight of 474.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 55504613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).