ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate

C11H20N4O4S — CID 103111422

IUPACethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(=O)(=O)CC)c1CN
InChIInChI=1S/C11H20N4O4S/c1-3-19-11(16)10-9(8-12)15(14-13-10)6-5-7-20(17,18)4-2/h3-8,12H2,1-2H3
InChIKeyPVEXEIQIBGXPPB-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.26
Rot. Bonds8

About ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate (PubChem CID 103111422) has the molecular formula C11H20N4O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate
PubChem CID103111422
Molecular FormulaC11H20N4O4S
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Nameethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(=O)(=O)CC)c1CN
InChIInChI=1S/C11H20N4O4S/c1-3-19-11(16)10-9(8-12)15(14-13-10)6-5-7-20(17,18)4-2/h3-8,12H2,1-2H3
InChIKeyPVEXEIQIBGXPPB-UHFFFAOYSA-N
XLogP-0.26
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)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 ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate (CID 103111422) is ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCS(=O)(=O)CC)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate?
The InChIKey is PVEXEIQIBGXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4S/c1-3-19-11(16)10-9(8-12)15(14-13-10)6-5-7-20(17,18)4-2/h3-8,12H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate has a molecular weight of 304.37 g/mol, XLogP of -0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103111422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).