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

C21H20ClN5O3 — CID 53335238

IUPAC1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2C)c1
InChIInChI=1S/C21H20ClN5O3/c1-12-7-8-16(22)10-18(12)24-21(30)20-13(2)27(26-25-20)11-19(29)23-17-6-4-5-15(9-17)14(3)28/h4-10H,11H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyJZRDOIWHUHQJSB-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.64
Rot. Bonds6

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

1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335238) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335238
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2C)c1
InChIInChI=1S/C21H20ClN5O3/c1-12-7-8-16(22)10-18(12)24-21(30)20-13(2)27(26-25-20)11-19(29)23-17-6-4-5-15(9-17)14(3)28/h4-10H,11H2,1-3H3,(H,23,29)(H,24,30)
InChIKeyJZRDOIWHUHQJSB-UHFFFAOYSA-N
XLogP3.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-acetylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335231
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
N-(5-fluoro-2-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365945
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366189
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53335205
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
N-(5-chloro-2-methylphenyl)-3-(propanoylamino)benzamide
CID 17309672
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide (CID 53335238) is 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide is CC(=O)c1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2C)c1.
What is the InChIKey of 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is JZRDOIWHUHQJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-12-7-8-16(22)10-18(12)24-21(30)20-13(2)27(26-25-20)11-19(29)23-17-6-4-5-15(9-17)14(3)28/h4-10H,11H2,1-3H3,(H,23,29)(H,24,30).
What are the key properties of 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).