methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate

C11H10FN3O2 — CID 91661127

IUPACmethyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cn2ccnn2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c1-17-11(16)8-2-3-9(10(12)6-8)7-15-5-4-13-14-15/h2-6H,7H2,1H3
InChIKeyCXTZUZYXQUMGAY-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.25
Rot. Bonds3

About methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate

methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate (PubChem CID 91661127) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate
PubChem CID91661127
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(Cn2ccnn2)c(F)c1
InChIInChI=1S/C11H10FN3O2/c1-17-11(16)8-2-3-9(10(12)6-8)7-15-5-4-13-14-15/h2-6H,7H2,1H3
InChIKeyCXTZUZYXQUMGAY-UHFFFAOYSA-N
XLogP1.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate (CID 91661127) is methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate is COC(=O)c1ccc(Cn2ccnn2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate?
The InChIKey is CXTZUZYXQUMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-17-11(16)8-2-3-9(10(12)6-8)7-15-5-4-13-14-15/h2-6H,7H2,1H3.
What are the key properties of methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate?
methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate has a molecular weight of 235.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 91661127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).