[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C22H24N4O3S — CID 23831779

IUPAC[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H24N4O3S/c1-13-6-9-18(12-14(13)2)23-20(27)15(3)29-21(28)17-7-10-19(11-8-17)26-16(4)24-25-22(26)30-5/h6-12,15H,1-5H3,(H,23,27)
InChIKeyWQBXLDKHTOJCQR-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.10
Rot. Bonds6

About [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23831779) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23831779
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H24N4O3S/c1-13-6-9-18(12-14(13)2)23-20(27)15(3)29-21(28)17-7-10-19(11-8-17)26-16(4)24-25-22(26)30-5/h6-12,15H,1-5H3,(H,23,27)
InChIKeyWQBXLDKHTOJCQR-UHFFFAOYSA-N
XLogP4.10
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23860178
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831780
[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25042244
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274885
[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275030
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25043783
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8934571

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23831779) is [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OC(C)C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is WQBXLDKHTOJCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-13-6-9-18(12-14(13)2)23-20(27)15(3)29-21(28)17-7-10-19(11-8-17)26-16(4)24-25-22(26)30-5/h6-12,15H,1-5H3,(H,23,27).
What are the key properties of [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 424.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).