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

C17H13FN4S — CID 2999919

IUPAC3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)15-11-23-17-20-19-16(22(17)21-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyYLDLLMKSDOSXMN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.37
Rot. Bonds3

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

3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 2999919) has the molecular formula C17H13FN4S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID2999919
Molecular FormulaC17H13FN4S
Molecular Weight324.38 g/mol
Exact Mass324.08
IUPAC Name3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1
InChIInChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)15-11-23-17-20-19-16(22(17)21-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyYLDLLMKSDOSXMN-UHFFFAOYSA-N
XLogP3.37
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 18558543
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
3-(2-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662995
6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665806
3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 972549
3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5253400
3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4440751
6-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3272407
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3561246
4-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]benzenesulfonamide
CID 76328915
3-(4-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662957

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 2999919) is 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1ccc(C2=Nn3c(Cc4ccccc4)nnc3SC2)cc1.
What is the InChIKey of 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YLDLLMKSDOSXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)15-11-23-17-20-19-16(22(17)21-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 324.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 2999919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).