ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate

C10H18N4O4S — CID 82211950

IUPACethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1nnc(S(=O)(=O)CC)c1N
InChIInChI=1S/C10H18N4O4S/c1-5-18-9(15)10(3,4)14-7(11)8(12-13-14)19(16,17)6-2/h5-6,11H2,1-4H3
InChIKeyOOMDSQMDMVTFRV-UHFFFAOYSA-N
MW290.35 g/mol
LogP-0.05
Rot. Bonds5

About ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate

ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate (PubChem CID 82211950) has the molecular formula C10H18N4O4S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate
PubChem CID82211950
Molecular FormulaC10H18N4O4S
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Nameethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1nnc(S(=O)(=O)CC)c1N
InChIInChI=1S/C10H18N4O4S/c1-5-18-9(15)10(3,4)14-7(11)8(12-13-14)19(16,17)6-2/h5-6,11H2,1-4H3
InChIKeyOOMDSQMDMVTFRV-UHFFFAOYSA-N
XLogP-0.05
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate (CID 82211950) is ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)n1nnc(S(=O)(=O)CC)c1N.
What is the InChIKey of ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate?
The InChIKey is OOMDSQMDMVTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S/c1-5-18-9(15)10(3,4)14-7(11)8(12-13-14)19(16,17)6-2/h5-6,11H2,1-4H3.
What are the key properties of ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate?
ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate has a molecular weight of 290.35 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-4-ethylsulfonyltriazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 82211950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).