diethyl 2-tributylstannyltriazole-4,5-dicarboxylate

C20H37N3O4Sn — CID 71383917

IUPACdiethyl 2-tributylstannyltriazole-4,5-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)n1nc(C(=O)OCC)c(C(=O)OCC)n1
InChIInChI=1S/C8H11N3O4.3C4H9.Sn/c1-3-14-7(12)5-6(10-11-9-5)8(13)15-4-2;3*1-3-4-2;/h3-4H2,1-2H3,(H,9,10,11,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyLBWPSDGKNHOTCK-UHFFFAOYSA-M
MW502.24 g/mol
LogP4.83
Rot. Bonds14

About diethyl 2-tributylstannyltriazole-4,5-dicarboxylate

diethyl 2-tributylstannyltriazole-4,5-dicarboxylate (PubChem CID 71383917) has the molecular formula C20H37N3O4Sn and a molecular weight of 502.24 g/mol. Its IUPAC name is diethyl 2-tributylstannyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-tributylstannyltriazole-4,5-dicarboxylate
PubChem CID71383917
Molecular FormulaC20H37N3O4Sn
Molecular Weight502.24 g/mol
Exact Mass503.18
IUPAC Namediethyl 2-tributylstannyltriazole-4,5-dicarboxylate
SMILESCCCC[Sn](CCCC)(CCCC)n1nc(C(=O)OCC)c(C(=O)OCC)n1
InChIInChI=1S/C8H11N3O4.3C4H9.Sn/c1-3-14-7(12)5-6(10-11-9-5)8(13)15-4-2;3*1-3-4-2;/h3-4H2,1-2H3,(H,9,10,11,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyLBWPSDGKNHOTCK-UHFFFAOYSA-M
XLogP4.83
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 2-tributylstannyltriazole-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
ethyl 4-hydroxy-1-methyl-6-oxopyridazine-3-carboxylate
CID 89128623
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
tributyl-[5-[6-(2-tributylstannyltetrazol-5-yl)hexyl]tetrazol-2-yl]stannane
CID 177385482
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793

Frequently Asked Questions

What is the IUPAC name of diethyl 2-tributylstannyltriazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-tributylstannyltriazole-4,5-dicarboxylate (CID 71383917) is diethyl 2-tributylstannyltriazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-tributylstannyltriazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-tributylstannyltriazole-4,5-dicarboxylate is CCCC[Sn](CCCC)(CCCC)n1nc(C(=O)OCC)c(C(=O)OCC)n1.
What is the InChIKey of diethyl 2-tributylstannyltriazole-4,5-dicarboxylate?
The InChIKey is LBWPSDGKNHOTCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O4.3C4H9.Sn/c1-3-14-7(12)5-6(10-11-9-5)8(13)15-4-2;3*1-3-4-2;/h3-4H2,1-2H3,(H,9,10,11,12,13);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of diethyl 2-tributylstannyltriazole-4,5-dicarboxylate?
diethyl 2-tributylstannyltriazole-4,5-dicarboxylate has a molecular weight of 502.24 g/mol, XLogP of 4.83, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-tributylstannyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 71383917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).