6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13FN4S — CID 850641

IUPAC6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nnc3sc(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)10-15-19-20-17-22(15)21-16(23-17)11-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeySQBIOUGCUZSKCN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.51
Rot. Bonds4

About 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850641) has the molecular formula C17H13FN4S and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850641
Molecular FormulaC17H13FN4S
Molecular Weight324.38 g/mol
Exact Mass324.08
IUPAC Name6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(Cc2nnc3sc(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)10-15-19-20-17-22(15)21-16(23-17)11-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeySQBIOUGCUZSKCN-UHFFFAOYSA-N
XLogP3.51
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850641) is 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(Cc2nnc3sc(Cc4ccccc4)nn23)cc1.
What is the InChIKey of 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SQBIOUGCUZSKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4S/c18-14-8-6-13(7-9-14)10-15-19-20-17-22(15)21-16(23-17)11-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).