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

C17H14N4OS — CID 972347

IUPAC6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-3-7-13(8-4-1)11-16-20-21-15(18-19-17(21)23-16)12-22-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyIYZLXVDKRBIHNG-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.36
Rot. Bonds5

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

6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 972347) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID972347
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-3-7-13(8-4-1)11-16-20-21-15(18-19-17(21)23-16)12-22-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyIYZLXVDKRBIHNG-UHFFFAOYSA-N
XLogP3.36
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 972347) is 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IYZLXVDKRBIHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-3-7-13(8-4-1)11-16-20-21-15(18-19-17(21)23-16)12-22-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 972347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).