5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid

C6H7N3O4S — CID 84682471

IUPAC5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)c1nnn2c1CS(=O)(=O)CC2
InChIInChI=1S/C6H7N3O4S/c10-6(11)5-4-3-14(12,13)2-1-9(4)8-7-5/h1-3H2,(H,10,11)
InChIKeyWIAHBGOYTIWIMO-UHFFFAOYSA-N
MW217.21 g/mol
LogP-1.10
Rot. Bonds1

About 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid

5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid (PubChem CID 84682471) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid
PubChem CID84682471
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Name5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)c1nnn2c1CS(=O)(=O)CC2
InChIInChI=1S/C6H7N3O4S/c10-6(11)5-4-3-14(12,13)2-1-9(4)8-7-5/h1-3H2,(H,10,11)
InChIKeyWIAHBGOYTIWIMO-UHFFFAOYSA-N
XLogP-1.10
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid (CID 84682471) is 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid is O=C(O)c1nnn2c1CS(=O)(=O)CC2.
What is the InChIKey of 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid?
The InChIKey is WIAHBGOYTIWIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c10-6(11)5-4-3-14(12,13)2-1-9(4)8-7-5/h1-3H2,(H,10,11).
What are the key properties of 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid?
5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid has a molecular weight of 217.21 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 84682471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).