methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate

C11H10FN3O2 — CID 58541909

IUPACmethyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1cc(F)ccc1-c1ncnn1C
InChIInChI=1S/C11H10FN3O2/c1-15-10(13-6-14-15)8-4-3-7(12)5-9(8)11(16)17-2/h3-6H,1-2H3
InChIKeyLRTNXEWYDOZRDL-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.41
Rot. Bonds2

About methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate

methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate (PubChem CID 58541909) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate
PubChem CID58541909
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate
SMILESCOC(=O)c1cc(F)ccc1-c1ncnn1C
InChIInChI=1S/C11H10FN3O2/c1-15-10(13-6-14-15)8-4-3-7(12)5-9(8)11(16)17-2/h3-6H,1-2H3
InChIKeyLRTNXEWYDOZRDL-UHFFFAOYSA-N
XLogP1.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl (3S)-7-fluoro-2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
CID 145010769
methyl 2-(2,3-difluorophenyl)-5-fluorobenzoate
CID 134635148
[5-fluoro-2-(trifluoromethyl)phenyl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 112743931
methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607435
methyl 2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 113429891
methyl 2-amino-5-(2,4-difluorophenyl)pyridine-4-carboxylate
CID 172649615
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 4-fluoro-2-pyrimidin-4-ylbenzoate
CID 155344019
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-acetamido-5-fluorobenzoate
CID 60786102

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate (CID 58541909) is methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate is COC(=O)c1cc(F)ccc1-c1ncnn1C.
What is the InChIKey of methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate?
The InChIKey is LRTNXEWYDOZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-15-10(13-6-14-15)8-4-3-7(12)5-9(8)11(16)17-2/h3-6H,1-2H3.
What are the key properties of methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate?
methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate has a molecular weight of 235.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 58541909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).