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

C15H19N3O2 — CID 43652668

IUPAC1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCCc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-6-11-7-9-12(10-8-11)18-13(4-2)16-14(17-18)15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyCYWGUTZKJKSXDD-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.87
Rot. Bonds6

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

1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652668) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652668
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
SMILESCCCCc1ccc(-n2nc(C(=O)O)nc2CC)cc1
InChIInChI=1S/C15H19N3O2/c1-3-5-6-11-7-9-12(10-8-11)18-13(4-2)16-14(17-18)15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyCYWGUTZKJKSXDD-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.87
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
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
5-cyclopropyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652371
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
1-(4-butylphenyl)-5-chloro-3-methylpyrazole-4-carboxylic acid
CID 82362409
N-(2-aminoethyl)-5-ethyl-1-phenyl-N-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 120886952
1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
5-tert-butyl-1-(4-butylphenyl)triazole-4-carboxylic acid
CID 82201083

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid (CID 43652668) is 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is CCCCc1ccc(-n2nc(C(=O)O)nc2CC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CYWGUTZKJKSXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-5-6-11-7-9-12(10-8-11)18-13(4-2)16-14(17-18)15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid?
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).