1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

C21H23N5O3 — CID 53366137

IUPAC1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2C)cc1
InChIInChI=1S/C21H23N5O3/c1-13-5-6-14(2)18(11-13)23-19(27)12-26-15(3)20(24-25-26)21(28)22-16-7-9-17(29-4)10-8-16/h5-11H,12H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyCFTBXMLNDPQXNH-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.10
Rot. Bonds6

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

1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366137) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53366137
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2C)cc1
InChIInChI=1S/C21H23N5O3/c1-13-5-6-14(2)18(11-13)23-19(27)12-26-15(3)20(24-25-26)21(28)22-16-7-9-17(29-4)10-8-16/h5-11H,12H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyCFTBXMLNDPQXNH-UHFFFAOYSA-N
XLogP3.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
2-(4-acetyl-5-methyltriazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 82194694
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 20853707
N-(5-fluoro-2-methylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366189
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366045
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 53366137) is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2C)cc1.
What is the InChIKey of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is CFTBXMLNDPQXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-5-6-14(2)18(11-13)23-19(27)12-26-15(3)20(24-25-26)21(28)22-16-7-9-17(29-4)10-8-16/h5-11H,12H2,1-4H3,(H,22,28)(H,23,27).
What are the key properties of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).