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

C22H24N4O3S — CID 23888267

IUPAC[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24N4O3S/c1-5-19(20(27)23-18-9-7-6-8-14(18)2)29-21(28)16-10-12-17(13-11-16)26-15(3)24-25-22(26)30-4/h6-13,19H,5H2,1-4H3,(H,23,27)
InChIKeyZROJMXYGSDQLHV-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.18
Rot. Bonds7

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

[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23888267) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23888267
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C22H24N4O3S/c1-5-19(20(27)23-18-9-7-6-8-14(18)2)29-21(28)16-10-12-17(13-11-16)26-15(3)24-25-22(26)30-4/h6-13,19H,5H2,1-4H3,(H,23,27)
InChIKeyZROJMXYGSDQLHV-UHFFFAOYSA-N
XLogP4.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831780
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831968
[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
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831779
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23860178
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972231
(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23773661
[1-(2,5-dimethylanilino)-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23888231
N-(2-butan-2-ylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17403213
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23888267) is [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CCC(OC(=O)c1ccc(-n2c(C)nnc2SC)cc1)C(=O)Nc1ccccc1C.
What is the InChIKey of [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is ZROJMXYGSDQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-5-19(20(27)23-18-9-7-6-8-14(18)2)29-21(28)16-10-12-17(13-11-16)26-15(3)24-25-22(26)30-4/h6-13,19H,5H2,1-4H3,(H,23,27).
What are the key properties of [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[1-(2-methylanilino)-1-oxobutan-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 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23888267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).