(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C20H20N4O3 — CID 8981429

IUPAC(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C20H20N4O3/c1-13-9-10-17(14(2)11-13)24-22-15(3)19(23-24)20(26)27-12-18(25)21-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeySWUXMEXYIFLCNY-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.99
Rot. Bonds5

About (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981429) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981429
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C20H20N4O3/c1-13-9-10-17(14(2)11-13)24-22-15(3)19(23-24)20(26)27-12-18(25)21-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeySWUXMEXYIFLCNY-UHFFFAOYSA-N
XLogP2.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981381
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980921
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8902075
(2-anilino-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472995
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 30847810
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980991
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46794220

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981429) is (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)OCC(=O)Nc3ccccc3)n2)c(C)c1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is SWUXMEXYIFLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-9-10-17(14(2)11-13)24-22-15(3)19(23-24)20(26)27-12-18(25)21-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).