methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate

C13H13FN4O3 — CID 122241395

IUPACmethyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(C)cc2F)nn1
InChIInChI=1S/C13H13FN4O3/c1-8-3-4-10(9(14)5-8)15-12(19)7-18-6-11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyCVUCELAQZZSLOO-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.15
Rot. Bonds4

About methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 122241395) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID122241395
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(C)cc2F)nn1
InChIInChI=1S/C13H13FN4O3/c1-8-3-4-10(9(14)5-8)15-12(19)7-18-6-11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19)
InChIKeyCVUCELAQZZSLOO-UHFFFAOYSA-N
XLogP1.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 122241395) is methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(C)cc2F)nn1.
What is the InChIKey of methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is CVUCELAQZZSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8-3-4-10(9(14)5-8)15-12(19)7-18-6-11(16-17-18)13(20)21-2/h3-6H,7H2,1-2H3,(H,15,19).
What are the key properties of methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 122241395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).