7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H9FN4O2S2 — CID 7286722

IUPAC7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCC(=O)c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C13H9FN4O2S2/c1-7-11(20)18-12(16-15-7)22-13(17-18)21-6-10(19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyBDMBSOULWKTIAF-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.97
Rot. Bonds4

About 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7286722) has the molecular formula C13H9FN4O2S2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7286722
Molecular FormulaC13H9FN4O2S2
Molecular Weight336.37 g/mol
Exact Mass336.02
IUPAC Name7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCC(=O)c3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C13H9FN4O2S2/c1-7-11(20)18-12(16-15-7)22-13(17-18)21-6-10(19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3
InChIKeyBDMBSOULWKTIAF-UHFFFAOYSA-N
XLogP1.97
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7286722) is 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCC(=O)c3ccc(F)cc3)nn2c1=O.
What is the InChIKey of 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is BDMBSOULWKTIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S2/c1-7-11(20)18-12(16-15-7)22-13(17-18)21-6-10(19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 336.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).