methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate

C14H16N4O4 — CID 155813936

IUPACmethyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
SMILESCNC(=O)Cn1nnc(C(=O)OC)c1COc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-15-12(19)8-18-11(13(16-17-18)14(20)21-2)9-22-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,19)
InChIKeyZUFBVLKNAHCDGE-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.39
Rot. Bonds6

About methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate

methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate (PubChem CID 155813936) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
PubChem CID155813936
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate
SMILESCNC(=O)Cn1nnc(C(=O)OC)c1COc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-15-12(19)8-18-11(13(16-17-18)14(20)21-2)9-22-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,19)
InChIKeyZUFBVLKNAHCDGE-UHFFFAOYSA-N
XLogP0.39
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)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 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate (CID 155813936) is methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate is CNC(=O)Cn1nnc(C(=O)OC)c1COc1ccccc1.
What is the InChIKey of methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate?
The InChIKey is ZUFBVLKNAHCDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-15-12(19)8-18-11(13(16-17-18)14(20)21-2)9-22-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,19).
What are the key properties of methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate?
methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(methylamino)-2-oxoethyl]-5-(phenoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 155813936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).