7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H8ClFN4OS2 — CID 7202445

IUPAC7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3c(F)cccc3Cl)nn2c1=O
InChIInChI=1S/C12H8ClFN4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3
InChIKeyNNZPYMDQQQBEGI-UHFFFAOYSA-N
MW342.81 g/mol
LogP2.94
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7202445) has the molecular formula C12H8ClFN4OS2 and a molecular weight of 342.81 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7202445
Molecular FormulaC12H8ClFN4OS2
Molecular Weight342.81 g/mol
Exact Mass341.98
IUPAC Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3c(F)cccc3Cl)nn2c1=O
InChIInChI=1S/C12H8ClFN4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3
InChIKeyNNZPYMDQQQBEGI-UHFFFAOYSA-N
XLogP2.94
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7202445) is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCc3c(F)cccc3Cl)nn2c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is NNZPYMDQQQBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4OS2/c1-6-10(19)18-11(16-15-6)21-12(17-18)20-5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 342.81 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7202445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).