2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

C16H20N4O4 — CID 120698055

IUPAC2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCc1ccc(C)c(OCCC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C16H20N4O4/c1-11-3-4-12(2)14(7-11)24-6-5-15(21)17-8-13-9-20(19-18-13)10-16(22)23/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyYLDKQAIXMGUZTR-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.06
Rot. Bonds8

About 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698055) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698055
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCc1ccc(C)c(OCCC(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C16H20N4O4/c1-11-3-4-12(2)14(7-11)24-6-5-15(21)17-8-13-9-20(19-18-13)10-16(22)23/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyYLDKQAIXMGUZTR-UHFFFAOYSA-N
XLogP1.06
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-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

3-(2,5-dimethylphenoxy)-N-(pyridin-2-ylmethyl)propanamide
CID 8880667
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120697968
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245210
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698055) is 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is Cc1ccc(C)c(OCCC(=O)NCc2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is YLDKQAIXMGUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11-3-4-12(2)14(7-11)24-6-5-15(21)17-8-13-9-20(19-18-13)10-16(22)23/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).