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

C16H12FN3O2 — CID 82222575

IUPAC3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1cc(-c2cnnn2-c2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C16H12FN3O2/c1-10-7-11(5-6-14(10)17)15-9-18-19-20(15)13-4-2-3-12(8-13)16(21)22/h2-9H,1H3,(H,21,22)
InChIKeyLCDKRPFVNOOSFA-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.08
Rot. Bonds3

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

3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid (PubChem CID 82222575) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
PubChem CID82222575
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
SMILESCc1cc(-c2cnnn2-c2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C16H12FN3O2/c1-10-7-11(5-6-14(10)17)15-9-18-19-20(15)13-4-2-3-12(8-13)16(21)22/h2-9H,1H3,(H,21,22)
InChIKeyLCDKRPFVNOOSFA-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
CID 82221979
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]butanoic acid
CID 82222561
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 16776531
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
CID 114689478
4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
4-[5-(4-chlorophenyl)triazol-1-yl]-N-(3-fluorophenyl)benzamide
CID 16652390

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid (CID 82222575) is 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid is Cc1cc(-c2cnnn2-c2cccc(C(=O)O)c2)ccc1F.
What is the InChIKey of 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is LCDKRPFVNOOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-10-7-11(5-6-14(10)17)15-9-18-19-20(15)13-4-2-3-12(8-13)16(21)22/h2-9H,1H3,(H,21,22).
What are the key properties of 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid?
3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82222575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).