1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide

C7H12N4O4S2 — CID 54883587

IUPAC1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O4S2/c12-16(13)2-1-6(4-16)17(14,15)10-3-7-8-5-9-11-7/h5-6,10H,1-4H2,(H,8,9,11)
InChIKeyOKUJGBYYVXUYIU-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.59
Rot. Bonds4

About 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide

1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide (PubChem CID 54883587) has the molecular formula C7H12N4O4S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
PubChem CID54883587
Molecular FormulaC7H12N4O4S2
Molecular Weight280.33 g/mol
Exact Mass280.03
IUPAC Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O4S2/c12-16(13)2-1-6(4-16)17(14,15)10-3-7-8-5-9-11-7/h5-6,10H,1-4H2,(H,8,9,11)
InChIKeyOKUJGBYYVXUYIU-UHFFFAOYSA-N
XLogP-1.59
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide?
The IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide (CID 54883587) is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide.
What is the SMILES notation for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide?
The canonical SMILES for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NCc2ncn[nH]2)C1.
What is the InChIKey of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide?
The InChIKey is OKUJGBYYVXUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S2/c12-16(13)2-1-6(4-16)17(14,15)10-3-7-8-5-9-11-7/h5-6,10H,1-4H2,(H,8,9,11).
What are the key properties of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide?
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide has a molecular weight of 280.33 g/mol, XLogP of -1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide is sourced from PubChem (CID 54883587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).