2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

C13H14N4O3 — CID 107461798

IUPAC2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Cn1cc(CC(=O)O)nn1
InChIInChI=1S/C13H14N4O3/c1-9-4-2-3-5-11(9)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20)
InChIKeyYWZCSEXKNDRNAQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.85
Rot. Bonds5

About 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 107461798) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID107461798
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Cn1cc(CC(=O)O)nn1
InChIInChI=1S/C13H14N4O3/c1-9-4-2-3-5-11(9)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20)
InChIKeyYWZCSEXKNDRNAQ-UHFFFAOYSA-N
XLogP0.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461336
2-[4-[[2-(4-bromophenyl)-4,5-diphenylimidazol-1-yl]methyl]triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 134149940
N-(2-acetylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399987
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 66194658
2-[4-(aminomethyl)triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 62053803
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(ethoxymethyl)phenyl]acetamide
CID 115459058
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344223
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 116642054
1-[2-(2-methylanilino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717030
N-(5-fluoro-2-methylphenyl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214830

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (CID 107461798) is 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is Cc1ccccc1NC(=O)Cn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is YWZCSEXKNDRNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-4-2-3-5-11(9)14-12(18)8-17-7-10(15-16-17)6-13(19)20/h2-5,7H,6,8H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).