3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C11H9FN4S — CID 662957

IUPAC3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1=Nn2c(nnc2-c2ccc(F)cc2)SC1
InChIInChI=1S/C11H9FN4S/c1-7-6-17-11-14-13-10(16(11)15-7)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyGTUADWTZFGMUBZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.41
Rot. Bonds1

About 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662957) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662957
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1=Nn2c(nnc2-c2ccc(F)cc2)SC1
InChIInChI=1S/C11H9FN4S/c1-7-6-17-11-14-13-10(16(11)15-7)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
InChIKeyGTUADWTZFGMUBZ-UHFFFAOYSA-N
XLogP2.41
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662957) is 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1=Nn2c(nnc2-c2ccc(F)cc2)SC1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is GTUADWTZFGMUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-7-6-17-11-14-13-10(16(11)15-7)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 248.29 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).