3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H11N3O4S2 — CID 60670906

IUPAC3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC2CS(=O)(=O)CC2O)n[nH]c1=O
InChIInChI=1S/C7H11N3O4S2/c1-10-6(12)8-9-7(10)15-5-3-16(13,14)2-4(5)11/h4-5,11H,2-3H2,1H3,(H,8,12)
InChIKeyWAVHSZGOOHLVDD-UHFFFAOYSA-N
MW265.32 g/mol
LogP-1.64
Rot. Bonds2

About 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60670906) has the molecular formula C7H11N3O4S2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60670906
Molecular FormulaC7H11N3O4S2
Molecular Weight265.32 g/mol
Exact Mass265.02
IUPAC Name3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SC2CS(=O)(=O)CC2O)n[nH]c1=O
InChIInChI=1S/C7H11N3O4S2/c1-10-6(12)8-9-7(10)15-5-3-16(13,14)2-4(5)11/h4-5,11H,2-3H2,1H3,(H,8,12)
InChIKeyWAVHSZGOOHLVDD-UHFFFAOYSA-N
XLogP-1.64
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 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 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60670906) is 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SC2CS(=O)(=O)CC2O)n[nH]c1=O.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WAVHSZGOOHLVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S2/c1-10-6(12)8-9-7(10)15-5-3-16(13,14)2-4(5)11/h4-5,11H,2-3H2,1H3,(H,8,12).
What are the key properties of 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.32 g/mol, XLogP of -1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60670906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).