N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C21H22ClN5O2 — CID 53334981

IUPACN-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2/c1-12-5-8-18(17(22)9-12)24-21(29)20-15(4)27(26-25-20)11-19(28)23-16-7-6-13(2)14(3)10-16/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyARSXVUJIIIFDKW-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.06
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53334981) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53334981
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC NameN-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2C)c(Cl)c1
InChIInChI=1S/C21H22ClN5O2/c1-12-5-8-18(17(22)9-12)24-21(29)20-15(4)27(26-25-20)11-19(28)23-16-7-6-13(2)14(3)10-16/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyARSXVUJIIIFDKW-UHFFFAOYSA-N
XLogP4.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335252
1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335254
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335073
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53334981) is N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ARSXVUJIIIFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-12-5-8-18(17(22)9-12)24-21(29)20-15(4)27(26-25-20)11-19(28)23-16-7-6-13(2)14(3)10-16/h5-10H,11H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53334981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).