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

C11H10FN3O2 — CID 166607435

IUPACmethyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(F)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10FN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3
InChIKeyAFLUSZWMELCKLH-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.50
Rot. Bonds2

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

methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate (PubChem CID 166607435) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
PubChem CID166607435
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc(F)ccc1-n1cnc(C)n1
InChIInChI=1S/C11H10FN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3
InChIKeyAFLUSZWMELCKLH-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate (CID 166607435) is methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate is COC(=O)c1cc(F)ccc1-n1cnc(C)n1.
What is the InChIKey of methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
The InChIKey is AFLUSZWMELCKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-7-13-6-15(14-7)10-4-3-8(12)5-9(10)11(16)17-2/h3-6H,1-2H3.
What are the key properties of methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate?
methyl 5-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)benzoate has a molecular weight of 235.22 g/mol, XLogP of 1.50, 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-(3-methyl-1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 166607435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).