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

C11H12N4O2 — CID 116817597

IUPAC5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)nc2N)cc1
InChIInChI=1S/C11H12N4O2/c1-2-7-3-5-8(6-4-7)15-11(12)13-9(14-15)10(16)17/h3-6H,2H2,1H3,(H,16,17)(H2,12,13,14)
InChIKeyPCKHLGOZYQANGH-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.11
Rot. Bonds3

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

5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 116817597) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID116817597
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)nc2N)cc1
InChIInChI=1S/C11H12N4O2/c1-2-7-3-5-8(6-4-7)15-11(12)13-9(14-15)10(16)17/h3-6H,2H2,1H3,(H,16,17)(H2,12,13,14)
InChIKeyPCKHLGOZYQANGH-UHFFFAOYSA-N
XLogP1.11
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614
5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817604
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
5-cyclopropyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652371
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82485002
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 116817597) is 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid is CCc1ccc(-n2nc(C(=O)O)nc2N)cc1.
What is the InChIKey of 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PCKHLGOZYQANGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-7-3-5-8(6-4-7)15-11(12)13-9(14-15)10(16)17/h3-6H,2H2,1H3,(H,16,17)(H2,12,13,14).
What are the key properties of 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 116817597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).