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

C8H12N4O4S — CID 61316842

IUPAC(1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O4S/c9-8-10-5-12(11-8)3-7(13)16-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H2,9,11)
InChIKeyZPRMEYXEDNCHKZ-UHFFFAOYSA-N
MW260.27 g/mol
LogP-1.41
Rot. Bonds3

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

(1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316842) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316842
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name(1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O4S/c9-8-10-5-12(11-8)3-7(13)16-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H2,9,11)
InChIKeyZPRMEYXEDNCHKZ-UHFFFAOYSA-N
XLogP-1.41
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316842) is (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OC2CCS(=O)(=O)C2)n1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is ZPRMEYXEDNCHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c9-8-10-5-12(11-8)3-7(13)16-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H2,9,11).
What are the key properties of (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate?
(1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 260.27 g/mol, XLogP of -1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).