2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C8H14N4O4S — CID 61316459

IUPAC2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCS(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O4S/c1-2-17(14,15)4-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyBIKBLPFBMNUWQN-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.16
Rot. Bonds6

About 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316459) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316459
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCS(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O4S/c1-2-17(14,15)4-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyBIKBLPFBMNUWQN-UHFFFAOYSA-N
XLogP-1.16
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316459) is 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCS(=O)(=O)CCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is BIKBLPFBMNUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-2-17(14,15)4-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 262.29 g/mol, XLogP of -1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).