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

C13H15N3O2 — CID 43652420

IUPAC5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C13H15N3O2/c1-3-9-5-7-10(8-6-9)16-11(4-2)14-12(15-16)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeySGBRQRCMSVMAFQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.09
Rot. Bonds4

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

5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652420) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID43652420
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C13H15N3O2/c1-3-9-5-7-10(8-6-9)16-11(4-2)14-12(15-16)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeySGBRQRCMSVMAFQ-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(6-bromonaphthalen-2-yl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 81267147
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
5-cyclopropyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652371
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82485002

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 43652420) is 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid is CCc1ccc(-n2nc(C(=O)O)nc2CC)cc1.
What is the InChIKey of 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is SGBRQRCMSVMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-9-5-7-10(8-6-9)16-11(4-2)14-12(15-16)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).