methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate

C12H11ClFN3O2 — CID 54060550

IUPACmethyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-n1c(C)nnc1CCl
InChIInChI=1S/C12H11ClFN3O2/c1-7-15-16-11(6-13)17(7)10-4-3-8(14)5-9(10)12(18)19-2/h3-5H,6H2,1-2H3
InChIKeyLZJVMVOMPNHEBU-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate

methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate (PubChem CID 54060550) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate
PubChem CID54060550
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1-n1c(C)nnc1CCl
InChIInChI=1S/C12H11ClFN3O2/c1-7-15-16-11(6-13)17(7)10-4-3-8(14)5-9(10)12(18)19-2/h3-5H,6H2,1-2H3
InChIKeyLZJVMVOMPNHEBU-UHFFFAOYSA-N
XLogP2.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate?
The IUPAC name of methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate (CID 54060550) is methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1-n1c(C)nnc1CCl.
What is the InChIKey of methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate?
The InChIKey is LZJVMVOMPNHEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-7-15-16-11(6-13)17(7)10-4-3-8(14)5-9(10)12(18)19-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate?
methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate has a molecular weight of 283.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoate is sourced from PubChem (CID 54060550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).