3-(3-ethoxyphenyl)triazole-4-carboxylic acid

C11H11N3O3 — CID 54967751

IUPAC3-(3-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1cccc(-n2nncc2C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-2-17-9-5-3-4-8(6-9)14-10(11(15)16)7-12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyYVWAOVGAYYEUTC-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.36
Rot. Bonds4

About 3-(3-ethoxyphenyl)triazole-4-carboxylic acid

3-(3-ethoxyphenyl)triazole-4-carboxylic acid (PubChem CID 54967751) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)triazole-4-carboxylic acid
PubChem CID54967751
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-(3-ethoxyphenyl)triazole-4-carboxylic acid
SMILESCCOc1cccc(-n2nncc2C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-2-17-9-5-3-4-8(6-9)14-10(11(15)16)7-12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyYVWAOVGAYYEUTC-UHFFFAOYSA-N
XLogP1.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-acetamidophenyl)triazole-4-carboxylic acid
CID 82201554
4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
CID 114604589
3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
CID 43671594
(3-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685545
6-(3-ethoxyphenoxy)-5-methylpyridine-3-carboxylic acid
CID 80631046
1-(3-ethoxyphenyl)-5-ethyltriazol-4-amine
CID 79508943
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
CID 103454199
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194766
ethyl 3-(3-chloro-4-phenylphenyl)triazole-4-carboxylate
CID 175293401
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(3-ethoxyphenyl)triazole-4-carboxylic acid (CID 54967751) is 3-(3-ethoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(3-ethoxyphenyl)triazole-4-carboxylic acid is CCOc1cccc(-n2nncc2C(=O)O)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is YVWAOVGAYYEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-17-9-5-3-4-8(6-9)14-10(11(15)16)7-12-13-14/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 3-(3-ethoxyphenyl)triazole-4-carboxylic acid?
3-(3-ethoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 54967751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).