methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate

C12H12FN3O3 — CID 113340195

IUPACmethyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ncn(C)c2=O)cc1F
InChIInChI=1S/C12H12FN3O3/c1-15-7-14-16(12(15)18)6-8-3-4-9(10(13)5-8)11(17)19-2/h3-5,7H,6H2,1-2H3
InChIKeyNTFTWOZPFOAHND-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate

methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate (PubChem CID 113340195) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
PubChem CID113340195
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Namemethyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ncn(C)c2=O)cc1F
InChIInChI=1S/C12H12FN3O3/c1-15-7-14-16(12(15)18)6-8-3-4-9(10(13)5-8)11(17)19-2/h3-5,7H,6H2,1-2H3
InChIKeyNTFTWOZPFOAHND-UHFFFAOYSA-N
XLogP0.56
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate (CID 113340195) is methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2ncn(C)c2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate?
The InChIKey is NTFTWOZPFOAHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-15-7-14-16(12(15)18)6-8-3-4-9(10(13)5-8)11(17)19-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate?
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate has a molecular weight of 265.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate is sourced from PubChem (CID 113340195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).