4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C10H11N3O3S — CID 25196615

IUPAC4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCOc1ccc(-n2c(=O)[nH][nH]c2=S)cc1OC
InChIInChI=1S/C10H11N3O3S/c1-15-7-4-3-6(5-8(7)16-2)13-9(14)11-12-10(13)17/h3-5H,1-2H3,(H,11,14)(H,12,17)
InChIKeyXXZNTUSNQNUKOI-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.24
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 25196615) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID25196615
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCOc1ccc(-n2c(=O)[nH][nH]c2=S)cc1OC
InChIInChI=1S/C10H11N3O3S/c1-15-7-4-3-6(5-8(7)16-2)13-9(14)11-12-10(13)17/h3-5H,1-2H3,(H,11,14)(H,12,17)
InChIKeyXXZNTUSNQNUKOI-UHFFFAOYSA-N
XLogP1.24
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 25196615) is 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is COc1ccc(-n2c(=O)[nH][nH]c2=S)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is XXZNTUSNQNUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-15-7-4-3-6(5-8(7)16-2)13-9(14)11-12-10(13)17/h3-5H,1-2H3,(H,11,14)(H,12,17).
What are the key properties of 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 253.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 25196615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).