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

C18H16N4OS — CID 6620972

IUPAC3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4OS/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)24-17)13-23-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyTWJYMFVKFOBZJH-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.55
Rot. Bonds6

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

3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6620972) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6620972
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(CCc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4OS/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)24-17)13-23-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyTWJYMFVKFOBZJH-UHFFFAOYSA-N
XLogP3.55
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6620972) is 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(CCc2nn3c(COc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is TWJYMFVKFOBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)24-17)13-23-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6620972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).