3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C11H8N4O2S2 — CID 46398736

IUPAC3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1
InChIInChI=1S/C11H8N4O2S2/c1-17-7-4-2-6(3-5-7)8-9(16)15-10(13-12-8)19-11(18)14-15/h2-5H,1H3,(H,14,18)
InChIKeyJDFVSRAXTBSAGC-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.88
Rot. Bonds2

About 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 46398736) has the molecular formula C11H8N4O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID46398736
Molecular FormulaC11H8N4O2S2
Molecular Weight292.35 g/mol
Exact Mass292.01
IUPAC Name3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1
InChIInChI=1S/C11H8N4O2S2/c1-17-7-4-2-6(3-5-7)8-9(16)15-10(13-12-8)19-11(18)14-15/h2-5H,1H3,(H,14,18)
InChIKeyJDFVSRAXTBSAGC-UHFFFAOYSA-N
XLogP1.88
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554742
3-[(4-ethoxyphenyl)methyl]-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554724
7-(3-aminopropyl)-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554843
3-(4-methoxyphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135697428
3-(4-methoxyphenyl)-7H-[1,2,4]triazino[4,3-c]quinazoline-4,6-dione
CID 135952265
7-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 5306841
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
4-(4-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 28948361
7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554696
(4E)-4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one
CID 135839288
4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one
CID 135455689

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 46398736) is 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JDFVSRAXTBSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S2/c1-17-7-4-2-6(3-5-7)8-9(16)15-10(13-12-8)19-11(18)14-15/h2-5H,1H3,(H,14,18).
What are the key properties of 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 292.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 46398736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).