5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C14H16N4O3 — CID 62061235

IUPAC5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1C
InChIInChI=1S/C14H16N4O3/c1-3-11-13(14(20)21)16-17-18(11)8-12(19)15-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyHYSFXXXPYNXPLJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.49
Rot. Bonds5

About 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid

5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62061235) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62061235
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1C
InChIInChI=1S/C14H16N4O3/c1-3-11-13(14(20)21)16-17-18(11)8-12(19)15-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyHYSFXXXPYNXPLJ-UHFFFAOYSA-N
XLogP1.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 20852247
1-[2-(3-bromoanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061233
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62060120
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
1-[2-(cyclopropylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061081
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344223
1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707371

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 62061235) is 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(=O)Nc1ccccc1C.
What is the InChIKey of 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is HYSFXXXPYNXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-11-13(14(20)21)16-17-18(11)8-12(19)15-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62061235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).