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

C13H12FN3O2 — CID 82201402

IUPAC5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1C1CCC1
InChIInChI=1S/C13H12FN3O2/c14-9-6-1-2-7-10(9)17-12(8-4-3-5-8)11(13(18)19)15-16-17/h1-2,6-8H,3-5H2,(H,18,19)
InChIKeyAFWOLDKJZDFHFX-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.37
Rot. Bonds3

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

5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 82201402) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
PubChem CID82201402
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1C1CCC1
InChIInChI=1S/C13H12FN3O2/c14-9-6-1-2-7-10(9)17-12(8-4-3-5-8)11(13(18)19)15-16-17/h1-2,6-8H,3-5H2,(H,18,19)
InChIKeyAFWOLDKJZDFHFX-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201206
1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid
CID 59604222
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
CID 82201408
5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic acid
CID 43325203
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
5-cyclopropyl-1-(2-propan-2-ylphenyl)triazole-4-carboxylic acid
CID 43325192
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
5-cyclopropyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82201144
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
5-cyclopropyl-1-(3,5-dichloro-4-fluorophenyl)triazole-4-carboxylic acid
CID 107575524
1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43347815

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid (CID 82201402) is 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccccc2F)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is AFWOLDKJZDFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-9-6-1-2-7-10(9)17-12(8-4-3-5-8)11(13(18)19)15-16-17/h1-2,6-8H,3-5H2,(H,18,19).
What are the key properties of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid?
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).