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

C17H13FN4OS — CID 7314728

IUPAC3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c18-13-6-8-14(9-7-13)23-11-16-21-22-15(19-20-17(22)24-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyPMHBKGSEJCIYPX-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.49
Rot. Bonds5

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

3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7314728) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7314728
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H13FN4OS/c18-13-6-8-14(9-7-13)23-11-16-21-22-15(19-20-17(22)24-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyPMHBKGSEJCIYPX-UHFFFAOYSA-N
XLogP3.49
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7314728) is 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PMHBKGSEJCIYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c18-13-6-8-14(9-7-13)23-11-16-21-22-15(19-20-17(22)24-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7314728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).