methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate

C14H17N5O3 — CID 4610937

IUPACmethyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N
InChIInChI=1S/C14H17N5O3/c1-8-5-4-6-10(9(8)2)16-11(20)7-19-13(15)12(17-18-19)14(21)22-3/h4-6H,7,15H2,1-3H3,(H,16,20)
InChIKeyHJJLCGYYNPQUSM-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.90
Rot. Bonds4

About methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 4610937) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID4610937
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Namemethyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N
InChIInChI=1S/C14H17N5O3/c1-8-5-4-6-10(9(8)2)16-11(20)7-19-13(15)12(17-18-19)14(21)22-3/h4-6H,7,15H2,1-3H3,(H,16,20)
InChIKeyHJJLCGYYNPQUSM-UHFFFAOYSA-N
XLogP0.90
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate (CID 4610937) is methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is HJJLCGYYNPQUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-8-5-4-6-10(9(8)2)16-11(20)7-19-13(15)12(17-18-19)14(21)22-3/h4-6H,7,15H2,1-3H3,(H,16,20).
What are the key properties of methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.90, 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-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 4610937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).