2-(2H-triazol-4-yl)thiomorpholine-3,5-dione

C6H6N4O2S — CID 155124459

IUPAC2-(2H-triazol-4-yl)thiomorpholine-3,5-dione
SMILESO=C1CSC(c2cn[nH]n2)C(=O)N1
InChIInChI=1S/C6H6N4O2S/c11-4-2-13-5(6(12)8-4)3-1-7-10-9-3/h1,5H,2H2,(H,7,9,10)(H,8,11,12)
InChIKeyDPTQKWZTTYFMBE-UHFFFAOYSA-N
MW198.21 g/mol
LogP-0.76
Rot. Bonds1

About 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione

2-(2H-triazol-4-yl)thiomorpholine-3,5-dione (PubChem CID 155124459) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)thiomorpholine-3,5-dione
PubChem CID155124459
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name2-(2H-triazol-4-yl)thiomorpholine-3,5-dione
SMILESO=C1CSC(c2cn[nH]n2)C(=O)N1
InChIInChI=1S/C6H6N4O2S/c11-4-2-13-5(6(12)8-4)3-1-7-10-9-3/h1,5H,2H2,(H,7,9,10)(H,8,11,12)
InChIKeyDPTQKWZTTYFMBE-UHFFFAOYSA-N
XLogP-0.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione?
The IUPAC name of 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione (CID 155124459) is 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione.
What is the SMILES notation for 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione?
The canonical SMILES for 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione is O=C1CSC(c2cn[nH]n2)C(=O)N1.
What is the InChIKey of 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione?
The InChIKey is DPTQKWZTTYFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S/c11-4-2-13-5(6(12)8-4)3-1-7-10-9-3/h1,5H,2H2,(H,7,9,10)(H,8,11,12).
What are the key properties of 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione?
2-(2H-triazol-4-yl)thiomorpholine-3,5-dione has a molecular weight of 198.21 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)thiomorpholine-3,5-dione is sourced from PubChem (CID 155124459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).