methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate

C13H15N5O3 — CID 4610933

IUPACmethyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N
InChIInChI=1S/C13H15N5O3/c1-8-5-3-4-6-9(8)15-10(19)7-18-12(14)11(16-17-18)13(20)21-2/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyIMBFHNDBOAJFMC-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.59
Rot. Bonds4

About methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 4610933) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID4610933
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Namemethyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N
InChIInChI=1S/C13H15N5O3/c1-8-5-3-4-6-9(8)15-10(19)7-18-12(14)11(16-17-18)13(20)21-2/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyIMBFHNDBOAJFMC-UHFFFAOYSA-N
XLogP0.59
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 4610933) is methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)Nc2ccccc2C)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is IMBFHNDBOAJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-5-3-4-6-9(8)15-10(19)7-18-12(14)11(16-17-18)13(20)21-2/h3-6H,7,14H2,1-2H3,(H,15,19).
What are the key properties of methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 4610933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).