5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid

C13H14FN3O2 — CID 59356622

IUPAC5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-3-7-11-12(13(18)19)15-16-17(11)10-8-5-4-6-9(10)14/h4-6,8H,2-3,7H2,1H3,(H,18,19)
InChIKeyGYJSGKWMAVENBW-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.45
Rot. Bonds5

About 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid

5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 59356622) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
PubChem CID59356622
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)nnn1-c1ccccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-3-7-11-12(13(18)19)15-16-17(11)10-8-5-4-6-9(10)14/h4-6,8H,2-3,7H2,1H3,(H,18,19)
InChIKeyGYJSGKWMAVENBW-UHFFFAOYSA-N
XLogP2.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid (CID 59356622) is 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid is CCCCc1c(C(=O)O)nnn1-c1ccccc1F.
What is the InChIKey of 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is GYJSGKWMAVENBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-3-7-11-12(13(18)19)15-16-17(11)10-8-5-4-6-9(10)14/h4-6,8H,2-3,7H2,1H3,(H,18,19).
What are the key properties of 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 59356622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).