1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

C13H15N3O3 — CID 43652311

IUPAC1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCOc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-11-14-12(13(17)18)15-16(11)9-5-7-10(8-6-9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyBAPGFATUJCWOSE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.93
Rot. Bonds5

About 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid

1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652311) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652311
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCOc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C13H15N3O3/c1-3-11-14-12(13(17)18)15-16(11)9-5-7-10(8-6-9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyBAPGFATUJCWOSE-UHFFFAOYSA-N
XLogP1.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 81267147
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597
1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82301662
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 107958266
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82133213

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (CID 43652311) is 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is CCOc1ccc(-n2nc(C(=O)O)nc2CC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BAPGFATUJCWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-11-14-12(13(17)18)15-16(11)9-5-7-10(8-6-9)19-4-2/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).