5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid

C15H20N4O2 — CID 102642998

IUPAC5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
SMILESCCC(CC)Cn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C15H20N4O2/c1-3-10(4-2)9-19-14(13(15(20)21)17-18-19)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9,16H2,1-2H3,(H,20,21)
InChIKeyXDGKTHGSZAUPTD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.66
Rot. Bonds6

About 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid

5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid (PubChem CID 102642998) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
PubChem CID102642998
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
SMILESCCC(CC)Cn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C15H20N4O2/c1-3-10(4-2)9-19-14(13(15(20)21)17-18-19)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9,16H2,1-2H3,(H,20,21)
InChIKeyXDGKTHGSZAUPTD-UHFFFAOYSA-N
XLogP2.66
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid (CID 102642998) is 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid is CCC(CC)Cn1nnc(C(=O)O)c1-c1ccc(N)cc1.
What is the InChIKey of 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid?
The InChIKey is XDGKTHGSZAUPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-10(4-2)9-19-14(13(15(20)21)17-18-19)11-5-7-12(16)8-6-11/h5-8,10H,3-4,9,16H2,1-2H3,(H,20,21).
What are the key properties of 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid?
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).