1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C14H16N4O3 — CID 62055047

IUPAC1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C
InChIInChI=1S/C14H16N4O3/c1-8-5-4-6-9(2)12(8)15-11(19)7-18-10(3)13(14(20)21)16-17-18/h4-6H,7H2,1-3H3,(H,15,19)(H,20,21)
InChIKeyYXSIYHBCKQHEAR-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.54
Rot. Bonds4

About 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62055047) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62055047
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C
InChIInChI=1S/C14H16N4O3/c1-8-5-4-6-9(2)12(8)15-11(19)7-18-10(3)13(14(20)21)16-17-18/h4-6H,7H2,1-3H3,(H,15,19)(H,20,21)
InChIKeyYXSIYHBCKQHEAR-UHFFFAOYSA-N
XLogP1.54
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 53335473
2-(4-acetyl-5-methyltriazol-1-yl)-N-(2,6-diethylphenyl)acetamide
CID 94935530
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366285
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
N-(2,6-dimethylphenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1147433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 62055047) is 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C.
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is YXSIYHBCKQHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-5-4-6-9(2)12(8)15-11(19)7-18-10(3)13(14(20)21)16-17-18/h4-6H,7H2,1-3H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).