5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid

C13H16N4O3 — CID 82207202

IUPAC5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)nnn2CC)cc1N
InChIInChI=1S/C13H16N4O3/c1-3-17-12(11(13(18)19)15-16-17)8-5-6-10(20-4-2)9(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,18,19)
InChIKeyHPCPRUCZFNFQQA-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.64
Rot. Bonds5

About 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid

5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid (PubChem CID 82207202) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
PubChem CID82207202
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)nnn2CC)cc1N
InChIInChI=1S/C13H16N4O3/c1-3-17-12(11(13(18)19)15-16-17)8-5-6-10(20-4-2)9(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,18,19)
InChIKeyHPCPRUCZFNFQQA-UHFFFAOYSA-N
XLogP1.64
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
CID 94935487
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211990
1-ethyl-5-(1H-pyrrol-3-yl)triazole-4-carboxylic acid
CID 136995797
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
4-(3-amino-4-ethoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226714

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid (CID 82207202) is 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)nnn2CC)cc1N.
What is the InChIKey of 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid?
The InChIKey is HPCPRUCZFNFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-17-12(11(13(18)19)15-16-17)8-5-6-10(20-4-2)9(14)7-8/h5-7H,3-4,14H2,1-2H3,(H,18,19).
What are the key properties of 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid?
5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82207202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).