methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate

C13H12FN3O3 — CID 71861606

IUPACmethyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C13H12FN3O3/c1-8-5-9(3-4-10(8)14)11(18)6-17-7-15-12(16-17)13(19)20-2/h3-5,7H,6H2,1-2H3
InChIKeyPCDXYTWBSIBBDJ-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.40
Rot. Bonds4

About methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate

methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 71861606) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
PubChem CID71861606
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(=O)c2ccc(F)c(C)c2)n1
InChIInChI=1S/C13H12FN3O3/c1-8-5-9(3-4-10(8)14)11(18)6-17-7-15-12(16-17)13(19)20-2/h3-5,7H,6H2,1-2H3
InChIKeyPCDXYTWBSIBBDJ-UHFFFAOYSA-N
XLogP1.40
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-(4-fluoro-3-methylphenyl)-3-methoxy-3-methylbutan-1-one
CID 103023187
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[2-[(S)-(2,5-dichlorophenyl)sulfinyl]ethyl]-1,2,4-triazole-3-carboxylate
CID 95767189
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
1-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 47289894

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate (CID 71861606) is methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(=O)c2ccc(F)c(C)c2)n1.
What is the InChIKey of methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is PCDXYTWBSIBBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-5-9(3-4-10(8)14)11(18)6-17-7-15-12(16-17)13(19)20-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 71861606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).