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

C16H12N4OS — CID 937458

IUPAC3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c1-3-7-12(8-4-1)15-19-20-14(17-18-16(20)22-15)11-21-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyWFWFFBQSDCCUFV-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.43
Rot. Bonds4

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

3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 937458) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID937458
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c1-3-7-12(8-4-1)15-19-20-14(17-18-16(20)22-15)11-21-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyWFWFFBQSDCCUFV-UHFFFAOYSA-N
XLogP3.43
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 937458) is 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WFWFFBQSDCCUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-3-7-12(8-4-1)15-19-20-14(17-18-16(20)22-15)11-21-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 308.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 937458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).