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

C12H9ClN4OS — CID 719666

IUPAC7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C12H9ClN4OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyOYUMERJRBPSDQK-UHFFFAOYSA-N
MW292.75 g/mol
LogP1.96
Rot. Bonds1

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

7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 719666) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID719666
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2
InChIInChI=1S/C12H9ClN4OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyOYUMERJRBPSDQK-UHFFFAOYSA-N
XLogP1.96
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one with MolForge

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Related Compounds

4-Amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 3437128
4-Amino-3-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 7196692
7-[(2-Chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197242
7-[(4-Chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197240
7-[(3-Chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197245
6-tert-butyl-4-{[(E)-(4-chlorophenyl)methylidene]amino}-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
CID 6863798
7-(3-chlorophenyl)-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 326206
3-methyl-7-phenyl-8H-1,2,4-triazino[3,4-b]1,3,4-thiadiazin-4-one
CID 1206891
7-[(3,4-Dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202451
4-Amino-3-((4-chlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4h)-one
CID 2799133
7-(4-fluorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 10778830
3-[(4-Chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11234127

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 719666) is 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is Cc1nnc2n(c1=O)N=C(c1ccc(Cl)cc1)CS2.
What is the InChIKey of 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is OYUMERJRBPSDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-7-11(18)17-12(15-14-7)19-6-10(16-17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 292.75 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 719666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).