7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H8Cl2N4OS2 — CID 7202451

IUPAC7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn2c1=O
InChIInChI=1S/C12H8Cl2N4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3
InChIKeyFHYGPMWNUJTXRJ-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.45
Rot. Bonds3

About 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7202451) has the molecular formula C12H8Cl2N4OS2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7202451
Molecular FormulaC12H8Cl2N4OS2
Molecular Weight359.26 g/mol
Exact Mass357.95
IUPAC Name7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn2c1=O
InChIInChI=1S/C12H8Cl2N4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3
InChIKeyFHYGPMWNUJTXRJ-UHFFFAOYSA-N
XLogP3.45
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 3437128
7-[(2-Chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197242
7-(4-Chloro-phenyl)-3-methyl-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 719666
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
1,2,4-Triazin-5(4H)-one, 3-[[(3,4-dichlorophenyl)methyl]thio]-6-methyl-
CID 135429739
7-(3-chlorophenyl)-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 326206
4-amino-3-((3,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 2049761
7-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202445
4-Amino-3-[(4-chlorobenzyl)thio]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
CID 2799133
4-amino-3-((2,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 2049763
[1,3,4]Thiadiazolo[2,3-c][1,2,4]triazin-4-one, 3-tert-butyl-7-(4-chlorobenzylsulfanyl)-
CID 1512356

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7202451) is 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCc3ccc(Cl)c(Cl)c3)nn2c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is FHYGPMWNUJTXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 359.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7202451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).