3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C11H10N6OS — CID 82554646

IUPAC3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(-c3ccccc3N)nnc2s1
InChIInChI=1S/C11H10N6OS/c1-13-10-16-17-9(18)8(14-15-11(17)19-10)6-4-2-3-5-7(6)12/h2-5H,12H2,1H3,(H,13,16)
InChIKeyIGAINQOXOIYNTG-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.84
Rot. Bonds2

About 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554646) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554646
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(-c3ccccc3N)nnc2s1
InChIInChI=1S/C11H10N6OS/c1-13-10-16-17-9(18)8(14-15-11(17)19-10)6-4-2-3-5-7(6)12/h2-5H,12H2,1H3,(H,13,16)
InChIKeyIGAINQOXOIYNTG-UHFFFAOYSA-N
XLogP0.84
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

N-{2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135427605
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
N-{2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135467358
6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
6-(2-Aminophenyl)-3-(heptylthio)-1,2,4-triazin-5-ol
CID 135472747
6-(2-aminophenyl)-3-(pentylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135478952
6-(2-Aminophenyl)-3-(butylsulfanyl)-1,2,4-triazin-5-ol
CID 135449260
6-(2-aminophenyl)-3-methyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 762675
3-(Allylthio)-6-(2-aminophenyl)-1,2,4-triazin-5-OL
CID 135478934
N-[2-(3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]acetamide
CID 976200
N-{2-[3-(allylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135525014
6-(2-Aminophenyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135407499

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554646) is 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CNc1nn2c(=O)c(-c3ccccc3N)nnc2s1.
What is the InChIKey of 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is IGAINQOXOIYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c1-13-10-16-17-9(18)8(14-15-11(17)19-10)6-4-2-3-5-7(6)12/h2-5H,12H2,1H3,(H,13,16).
What are the key properties of 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 274.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-7-(methylamino)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).