5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid

C15H19N3O2 — CID 114334537

IUPAC5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCCc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-2-13-14(15(19)20)16-17-18(13)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,20)
InChIKeyKQPRRYJTQNWCBY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.56
Rot. Bonds7

About 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid

5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid (PubChem CID 114334537) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
PubChem CID114334537
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCCCc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-2-13-14(15(19)20)16-17-18(13)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,20)
InChIKeyKQPRRYJTQNWCBY-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
[5-ethyl-1-(3-phenylpropyl)triazol-4-yl]methanamine
CID 82208944
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62059638
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid (CID 114334537) is 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCCCc1ccccc1.
What is the InChIKey of 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid?
The InChIKey is KQPRRYJTQNWCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-13-14(15(19)20)16-17-18(13)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,20).
What are the key properties of 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid?
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 114334537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).