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

C12H10N4O3S2 — CID 82554742

IUPAC3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1OC
InChIInChI=1S/C12H10N4O3S2/c1-18-7-4-3-6(5-8(7)19-2)9-10(17)16-11(14-13-9)21-12(20)15-16/h3-5H,1-2H3,(H,15,20)
InChIKeyXQFMHHGHGWGFEB-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.89
Rot. Bonds3

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

3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554742) has the molecular formula C12H10N4O3S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554742
Molecular FormulaC12H10N4O3S2
Molecular Weight322.37 g/mol
Exact Mass322.02
IUPAC Name3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1OC
InChIInChI=1S/C12H10N4O3S2/c1-18-7-4-3-6(5-8(7)19-2)9-10(17)16-11(14-13-9)21-12(20)15-16/h3-5H,1-2H3,(H,15,20)
InChIKeyXQFMHHGHGWGFEB-UHFFFAOYSA-N
XLogP1.89
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(3,4-dimethoxyphenyl)-1H-pyridazin-6-one
CID 10804945
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
6-(3,4-dimethoxyphenyl)-3,5-diethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035683
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918
6-(3,4-dimethoxyphenyl)-3,5-dimethylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035666
O-[2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]hydroxylamine
CID 39403548
6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197939
4-(3,4-dimethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133695
5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365850
4-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,3-thiazole
CID 70800600
4-(3,4-dimethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82296194
[2-amino-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 82133850

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554742) is 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(-c2nnc3sc(=S)[nH]n3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is XQFMHHGHGWGFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S2/c1-18-7-4-3-6(5-8(7)19-2)9-10(17)16-11(14-13-9)21-12(20)15-16/h3-5H,1-2H3,(H,15,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 322.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).