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

C22H15ClN4OS — CID 25146690

IUPAC6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H15ClN4OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyXAMRVGRAVKPCGP-UHFFFAOYSA-N
MW418.91 g/mol
LogP5.75
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25146690) has the molecular formula C22H15ClN4OS and a molecular weight of 418.91 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25146690
Molecular FormulaC22H15ClN4OS
Molecular Weight418.91 g/mol
Exact Mass418.07
IUPAC Name6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1
InChIInChI=1S/C22H15ClN4OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyXAMRVGRAVKPCGP-UHFFFAOYSA-N
XLogP5.75
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25146690) is 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XAMRVGRAVKPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS/c23-18-10-6-17(7-11-18)21-26-27-20(24-25-22(27)29-21)14-28-19-12-8-16(9-13-19)15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 418.91 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).