N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide

C20H20BrN5O2S — CID 53335143

IUPACN-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1
InChIInChI=1S/C20H20BrN5O2S/c1-12-7-8-17(16(21)9-12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-14-5-4-6-15(10-14)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyASJNNYYTLROTEX-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.27
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide

N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 53335143) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID53335143
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC NameN-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1
InChIInChI=1S/C20H20BrN5O2S/c1-12-7-8-17(16(21)9-12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-14-5-4-6-15(10-14)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyASJNNYYTLROTEX-UHFFFAOYSA-N
XLogP4.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335146
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
1-(2-bromophenyl)-5-methyl-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 22516280
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366309
1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707385
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335073

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 53335143) is N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide is CSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is ASJNNYYTLROTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-12-7-8-17(16(21)9-12)23-20(28)19-13(2)26(25-24-19)11-18(27)22-14-5-4-6-15(10-14)29-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide?
N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 474.38 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 53335143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).