3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid

C12H12FN3O2 — CID 82513776

IUPAC3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2cc(CCC(=O)O)ccc2F)n1
InChIInChI=1S/C12H12FN3O2/c1-8-14-7-16(15-8)11-6-9(2-4-10(11)13)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyVYTXZAIZUFBXOJ-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.73
Rot. Bonds4

About 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid

3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 82513776) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID82513776
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2cc(CCC(=O)O)ccc2F)n1
InChIInChI=1S/C12H12FN3O2/c1-8-14-7-16(15-8)11-6-9(2-4-10(11)13)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18)
InChIKeyVYTXZAIZUFBXOJ-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513032
3-[3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513031
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-4-yl)phenyl]propanoic acid
CID 82513778
1-(4-ethyl-2-fluorophenyl)-3-methyl-1,2,4-triazole
CID 134457989
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
ethane;3-[3-[[1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 145259021
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
CID 176905219
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 82513776) is 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is Cc1ncn(-c2cc(CCC(=O)O)ccc2F)n1.
What is the InChIKey of 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is VYTXZAIZUFBXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-8-14-7-16(15-8)11-6-9(2-4-10(11)13)3-5-12(17)18/h2,4,6-7H,3,5H2,1H3,(H,17,18).
What are the key properties of 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82513776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).