2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid

C13H14FN3O2 — CID 82222561

IUPAC2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nncc1-c1ccc(F)c(C)c1
InChIInChI=1S/C13H14FN3O2/c1-3-11(13(18)19)17-12(7-15-16-17)9-4-5-10(14)8(2)6-9/h4-7,11H,3H2,1-2H3,(H,18,19)
InChIKeyRXSDQYIVPWFMJY-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.43
Rot. Bonds4

About 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid

2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid (PubChem CID 82222561) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
PubChem CID82222561
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nncc1-c1ccc(F)c(C)c1
InChIInChI=1S/C13H14FN3O2/c1-3-11(13(18)19)17-12(7-15-16-17)9-4-5-10(14)8(2)6-9/h4-7,11H,3H2,1-2H3,(H,18,19)
InChIKeyRXSDQYIVPWFMJY-UHFFFAOYSA-N
XLogP2.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559
3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
CID 82222575
1-ethyl-5-(4-fluoro-3-methylphenyl)pyrrole-2-carboxylic acid
CID 62812751
2-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882769
2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid
CID 82363990
1-ethyl-4-(4-fluoro-3-methylphenyl)pyrazole-5-carboxylic acid
CID 122568449
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
2-[2-(4-chlorophenyl)-4-methylpyrrol-1-yl]butanoic acid
CID 82363967
N-[[2-fluoro-5-(3-propyltriazol-4-yl)phenyl]methyl]ethanamine
CID 114689894
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963342
5-(4-fluoro-3-methylphenyl)-1-(2-hydroxyethyl)pyrrole-2-carboxylic acid
CID 82091128
[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]carbamic acid
CID 141420559

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid?
The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid (CID 82222561) is 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid is CCC(C(=O)O)n1nncc1-c1ccc(F)c(C)c1.
What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid?
The InChIKey is RXSDQYIVPWFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-11(13(18)19)17-12(7-15-16-17)9-4-5-10(14)8(2)6-9/h4-7,11H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid?
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid has a molecular weight of 263.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 82222561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).