methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate

C11H10FN3O2 — CID 103186582

IUPACmethyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cnnn2C)c1
InChIInChI=1S/C11H10FN3O2/c1-15-10(6-13-14-15)7-3-8(11(16)17-2)5-9(12)4-7/h3-6H,1-2H3
InChIKeyNGRBRFBZGLAQLQ-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.41
Rot. Bonds2

About methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate

methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate (PubChem CID 103186582) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
PubChem CID103186582
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2cnnn2C)c1
InChIInChI=1S/C11H10FN3O2/c1-15-10(6-13-14-15)7-3-8(11(16)17-2)5-9(12)4-7/h3-6H,1-2H3
InChIKeyNGRBRFBZGLAQLQ-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

methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoic acid
CID 164527758
methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
CID 164526906
ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526813
5-(3-methyltriazol-4-yl)pyridine-3-carboxylic acid
CID 114689446
methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
CID 164527687
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate (CID 103186582) is methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate is COC(=O)c1cc(F)cc(-c2cnnn2C)c1.
What is the InChIKey of methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate?
The InChIKey is NGRBRFBZGLAQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-15-10(6-13-14-15)7-3-8(11(16)17-2)5-9(12)4-7/h3-6H,1-2H3.
What are the key properties of methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate?
methyl 3-fluoro-5-(3-methyltriazol-4-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 3-fluoro-5-(3-methyltriazol-4-yl)benzoate is sourced from PubChem (CID 103186582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).