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

C12H15N3O3S — CID 55129787

IUPAC4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCOc1ccc(OCC)c(-n2c(=O)[nH][nH]c2=S)c1
InChIInChI=1S/C12H15N3O3S/c1-3-17-8-5-6-10(18-4-2)9(7-8)15-11(16)13-14-12(15)19/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,19)
InChIKeyBVBPLUWUTOKCAB-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.02
Rot. Bonds5

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

4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 55129787) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID55129787
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCOc1ccc(OCC)c(-n2c(=O)[nH][nH]c2=S)c1
InChIInChI=1S/C12H15N3O3S/c1-3-17-8-5-6-10(18-4-2)9(7-8)15-11(16)13-14-12(15)19/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,19)
InChIKeyBVBPLUWUTOKCAB-UHFFFAOYSA-N
XLogP2.02
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.02
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-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 55129787) is 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CCOc1ccc(OCC)c(-n2c(=O)[nH][nH]c2=S)c1.
What is the InChIKey of 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is BVBPLUWUTOKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-17-8-5-6-10(18-4-2)9(7-8)15-11(16)13-14-12(15)19/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,19).
What are the key properties of 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 281.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 55129787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).