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

C12H9ClN4OS2 — CID 7197240

IUPAC7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyCVALHODZKLPIKF-UHFFFAOYSA-N
MW324.82 g/mol
LogP2.80
Rot. Bonds3

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

7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7197240) has the molecular formula C12H9ClN4OS2 and a molecular weight of 324.82 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7197240
Molecular FormulaC12H9ClN4OS2
Molecular Weight324.82 g/mol
Exact Mass323.99
IUPAC Name7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3ccc(Cl)cc3)nn2c1=O
InChIInChI=1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyCVALHODZKLPIKF-UHFFFAOYSA-N
XLogP2.80
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7197240) is 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCc3ccc(Cl)cc3)nn2c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is CVALHODZKLPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 324.82 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).