2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

C14H16N4O3 — CID 82194793

IUPAC2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nncc1CC(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-4-3-5-10(2)14(9)16-12(19)8-18-11(6-13(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyXNMJQYSWKKYXPF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.16
Rot. Bonds5

About 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid

2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (PubChem CID 82194793) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
PubChem CID82194793
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nncc1CC(=O)O
InChIInChI=1S/C14H16N4O3/c1-9-4-3-5-10(2)14(9)16-12(19)8-18-11(6-13(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyXNMJQYSWKKYXPF-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(2,6-dimethylanilino)-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-[3-[2-(4-acetamidoanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935663
2-[3-[2-(4-tert-butylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 94935664
2-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 82194819
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82194727
N-(2,6-dimethylphenyl)-2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetamide
CID 1147433
5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935426
2-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
CID 82194813
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid (CID 82194793) is 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is Cc1cccc(C)c1NC(=O)Cn1nncc1CC(=O)O.
What is the InChIKey of 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
The InChIKey is XNMJQYSWKKYXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-4-3-5-10(2)14(9)16-12(19)8-18-11(6-13(20)21)7-15-17-18/h3-5,7H,6,8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid?
2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 82194793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).