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

C11H10FN3O2S — CID 106698744

IUPAC2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1ncnc1SCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(10(16)17)9(12)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyALOHNJMIJZCFNY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds4

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

2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 106698744) has the molecular formula C11H10FN3O2S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID106698744
Molecular FormulaC11H10FN3O2S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Name2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1ncnc1SCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(10(16)17)9(12)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyALOHNJMIJZCFNY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 114014769
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 104604179
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603665
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602563
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602580
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 106698607
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 106698744) is 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Cn1ncnc1SCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is ALOHNJMIJZCFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-15-11(13-6-14-15)18-5-7-2-3-8(10(16)17)9(12)4-7/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
2-fluoro-4-[(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 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 106698744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).