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

C18H16N4OS — CID 2227035

IUPAC3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C18H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-21-22-16(19-20-18(22)24-17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyPJQBWHIIFBSJPK-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.84
Rot. Bonds5

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

3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2227035) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2227035
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C18H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-21-22-16(19-20-18(22)24-17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyPJQBWHIIFBSJPK-UHFFFAOYSA-N
XLogP3.84
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2227035) is 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PJQBWHIIFBSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-21-22-16(19-20-18(22)24-17)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).