2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid

C12H13N3O3 — CID 82295719

IUPAC2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCCOc1ccccc1-c1ncn(CC(=O)O)n1
InChIInChI=1S/C12H13N3O3/c1-2-18-10-6-4-3-5-9(10)12-13-8-15(14-12)7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyTVYDZHBEGLKZIJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds5

About 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid

2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 82295719) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID82295719
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid
SMILESCCOc1ccccc1-c1ncn(CC(=O)O)n1
InChIInChI=1S/C12H13N3O3/c1-2-18-10-6-4-3-5-9(10)12-13-8-15(14-12)7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17)
InChIKeyTVYDZHBEGLKZIJ-UHFFFAOYSA-N
XLogP1.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]pyrazol-1-yl]acetic acid
CID 120524685
(3R)-3-amino-3-[2-(2-ethoxyphenyl)pyrimidin-5-yl]propanoic acid
CID 40801390
2-(2-ethoxyphenyl)-5-fluorobenzoic acid
CID 55120835
3-[3-(2-methylphenyl)-1,2,4-triazol-1-yl]propanoic acid
CID 82289099
3-amino-4-[5-(2-ethoxyphenyl)tetrazol-2-yl]butanoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 175163181
2-(2-ethoxyphenyl)-4-ethylpyrimidine-5-carboxylic acid
CID 115534194
3-(2-ethoxyphenyl)-1-ethylpyrazole-5-carboxylic acid
CID 84761108
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 115534402
2-(2-ethoxyphenyl)-4-(methylamino)pyrimidine-5-carboxylic acid
CID 82169072
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
2-(3-chloro-1,2,4-triazol-1-yl)acetic acid
CID 91640997

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid (CID 82295719) is 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid is CCOc1ccccc1-c1ncn(CC(=O)O)n1.
What is the InChIKey of 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is TVYDZHBEGLKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-18-10-6-4-3-5-9(10)12-13-8-15(14-12)7-11(16)17/h3-6,8H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyphenyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 82295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).