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

C21H21N5O4S — CID 23831780

IUPAC[1-(2-carbamoylanilino)-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)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-12(19(28)23-17-7-5-4-6-16(17)18(22)27)30-20(29)14-8-10-15(11-9-14)26-13(2)24-25-21(26)31-3/h4-12H,1-3H3,(H2,22,27)(H,23,28)
InChIKeySCHOZAWTPZNCTK-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.58
Rot. Bonds7

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

[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23831780) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23831780
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name[1-(2-carbamoylanilino)-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)Nc2ccccc2C(N)=O)cc1
InChIInChI=1S/C21H21N5O4S/c1-12(19(28)23-17-7-5-4-6-16(17)18(22)27)30-20(29)14-8-10-15(11-9-14)26-13(2)24-25-21(26)31-3/h4-12H,1-3H3,(H2,22,27)(H,23,28)
InChIKeySCHOZAWTPZNCTK-UHFFFAOYSA-N
XLogP2.58
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
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[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
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[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
[(2S)-1-(2-carbamoylanilino)-1-oxopropan-2-yl] acetate
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[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
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[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735820
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7670970
N-(2-fluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23831780) is [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [1-(2-carbamoylanilino)-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)Nc2ccccc2C(N)=O)cc1.
What is the InChIKey of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is SCHOZAWTPZNCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(19(28)23-17-7-5-4-6-16(17)18(22)27)30-20(29)14-8-10-15(11-9-14)26-13(2)24-25-21(26)31-3/h4-12H,1-3H3,(H2,22,27)(H,23,28).
What are the key properties of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 439.50 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).