ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate

C17H19N7O3 — CID 71717340

IUPACethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(Cc3ccccc3)nn2)nn1
InChIInChI=1S/C17H19N7O3/c1-2-27-16(25)12-24-10-14(19-21-24)8-18-17(26)15-11-23(22-20-15)9-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,26)
InChIKeyLSLTZZBJLHRARW-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.41
Rot. Bonds8

About ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate

ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate (PubChem CID 71717340) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate
PubChem CID71717340
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Nameethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)c2cn(Cc3ccccc3)nn2)nn1
InChIInChI=1S/C17H19N7O3/c1-2-27-16(25)12-24-10-14(19-21-24)8-18-17(26)15-11-23(22-20-15)9-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,26)
InChIKeyLSLTZZBJLHRARW-UHFFFAOYSA-N
XLogP0.41
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate 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 ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate (CID 71717340) is ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNC(=O)c2cn(Cc3ccccc3)nn2)nn1.
What is the InChIKey of ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate?
The InChIKey is LSLTZZBJLHRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-2-27-16(25)12-24-10-14(19-21-24)8-18-17(26)15-11-23(22-20-15)9-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,26).
What are the key properties of ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate has a molecular weight of 369.39 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 71717340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).