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

C22H24N4O5S — CID 23860178

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-n3c(C)nnc3SC)cc2)c1
InChIInChI=1S/C22H24N4O5S/c1-13(20(27)23-18-12-17(29-3)10-11-19(18)30-4)31-21(28)15-6-8-16(9-7-15)26-14(2)24-25-22(26)32-5/h6-13H,1-5H3,(H,23,27)
InChIKeyBJIFMBDZXKOGLF-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.50
Rot. Bonds8

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

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23860178) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23860178
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-n3c(C)nnc3SC)cc2)c1
InChIInChI=1S/C22H24N4O5S/c1-13(20(27)23-18-12-17(29-3)10-11-19(18)30-4)31-21(28)15-6-8-16(9-7-15)26-14(2)24-25-22(26)32-5/h6-13H,1-5H3,(H,23,27)
InChIKeyBJIFMBDZXKOGLF-UHFFFAOYSA-N
XLogP3.50
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831779
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831780
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23887966
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 46692547
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23860178) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(-n3c(C)nnc3SC)cc2)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is BJIFMBDZXKOGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13(20(27)23-18-12-17(29-3)10-11-19(18)30-4)31-21(28)15-6-8-16(9-7-15)26-14(2)24-25-22(26)32-5/h6-13H,1-5H3,(H,23,27).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 456.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23860178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).