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

C20H20ClN5O2 — CID 53365946

IUPACN-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Cl)c2C)c1
InChIInChI=1S/C20H20ClN5O2/c1-12-5-4-6-15(9-12)22-18(27)11-26-14(3)19(24-25-26)20(28)23-17-8-7-13(2)10-16(17)21/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyRRFSDVZGBJKTTN-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.75
Rot. Bonds5

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

N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 53365946) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID53365946
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Cl)c2C)c1
InChIInChI=1S/C20H20ClN5O2/c1-12-5-4-6-15(9-12)22-18(27)11-26-14(3)19(24-25-26)20(28)23-17-8-7-13(2)10-16(17)21/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyRRFSDVZGBJKTTN-UHFFFAOYSA-N
XLogP3.75
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.75
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)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335143
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335231
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 53365946) is N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Cl)c2C)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is RRFSDVZGBJKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-12-5-4-6-15(9-12)22-18(27)11-26-14(3)19(24-25-26)20(28)23-17-8-7-13(2)10-16(17)21/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.75, 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)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 53365946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).