5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid

C10H8FN3O2 — CID 63292739

IUPAC5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1cncn1
InChIInChI=1S/C10H8FN3O2/c11-8-2-1-7(9(3-8)10(15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H,15,16)
InChIKeyCXQDIZWHICLWOU-UHFFFAOYSA-N
MW221.19 g/mol
LogP1.16
Rot. Bonds3

About 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid

5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid (PubChem CID 63292739) has the molecular formula C10H8FN3O2 and a molecular weight of 221.19 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
PubChem CID63292739
Molecular FormulaC10H8FN3O2
Molecular Weight221.19 g/mol
Exact Mass221.06
IUPAC Name5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1Cn1cncn1
InChIInChI=1S/C10H8FN3O2/c11-8-2-1-7(9(3-8)10(15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H,15,16)
InChIKeyCXQDIZWHICLWOU-UHFFFAOYSA-N
XLogP1.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 54970141
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
CID 63289404
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorobenzoic acid
CID 55172318
1-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 70517867
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697
5-fluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzoic acid
CID 66271564
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-5-fluorobenzoic acid
CID 63292695
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzoic acid
CID 113336310

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid (CID 63292739) is 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid is O=C(O)c1cc(F)ccc1Cn1cncn1.
What is the InChIKey of 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid?
The InChIKey is CXQDIZWHICLWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2/c11-8-2-1-7(9(3-8)10(15)16)4-14-6-12-5-13-14/h1-3,5-6H,4H2,(H,15,16).
What are the key properties of 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid?
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid has a molecular weight of 221.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 63292739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).