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

C18H16N4S — CID 850594

IUPAC3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4S/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)23-17)13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyVOOQGWNIYDJKLT-UHFFFAOYSA-N
MW320.42 g/mol
LogP3.56
Rot. Bonds5

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

3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850594) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850594
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4S/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)23-17)13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyVOOQGWNIYDJKLT-UHFFFAOYSA-N
XLogP3.56
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850594) is 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VOOQGWNIYDJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)23-17)13-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 320.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).