5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C11H10FN3O2S — CID 104604179

IUPAC5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1ncnc1SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(12)4-9(7)10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyKWPQTUIBPZZCAY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds4

About 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 104604179) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID104604179
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1ncnc1SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(12)4-9(7)10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyKWPQTUIBPZZCAY-UHFFFAOYSA-N
XLogP1.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
5-fluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293008
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 104602555
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602563
5-fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602580
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
CID 63293267
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603667
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 104604179) is 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Cn1ncnc1SCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is KWPQTUIBPZZCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(12)4-9(7)10(16)17/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 104604179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).