7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

C12H11N5OS — CID 28812133

IUPAC7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(N)cc1)CS2
InChIInChI=1S/C12H11N5OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6,13H2,1H3
InChIKeyGIMHGEMEOQPAAP-UHFFFAOYSA-N
MW273.32 g/mol
LogP0.89
Rot. Bonds1

About 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 28812133) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID28812133
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(N)cc1)CS2
InChIInChI=1S/C12H11N5OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6,13H2,1H3
InChIKeyGIMHGEMEOQPAAP-UHFFFAOYSA-N
XLogP0.89
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-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

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7196636
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
7-[4-(dimethylamino)phenyl]-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8056536
6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
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
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(4-ethylphenyl)acetamide
CID 7196640
6-(2-aminophenyl)-3-(isopropylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135834001
3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 759197
N-(4-Ethylphenyl)-2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)acetamide
CID 7202423
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]acetamide
CID 16380026
N-[4-(3-methyl-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl)phenyl]propanamide
CID 16380027

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 28812133) is 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is Cc1nnc2n(c1=O)N=C(c1ccc(N)cc1)CS2.
What is the InChIKey of 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is GIMHGEMEOQPAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6,13H2,1H3.
What are the key properties of 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 273.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 28812133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).