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

C22H16N4OS — CID 25146501

IUPAC6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C22H16N4OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)27-15-20-23-24-22-26(20)25-21(28-22)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyXTDMBOJRICJHMI-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.10
Rot. Bonds5

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

6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25146501) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25146501
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2)cc1
InChIInChI=1S/C22H16N4OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)27-15-20-23-24-22-26(20)25-21(28-22)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyXTDMBOJRICJHMI-UHFFFAOYSA-N
XLogP5.10
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25146501) is 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2)cc1.
What is the InChIKey of 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XTDMBOJRICJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)27-15-20-23-24-22-26(20)25-21(28-22)18-9-5-2-6-10-18/h1-14H,15H2.
What are the key properties of 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25146501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).