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

C16H11ClN4OS — CID 933617

IUPAC3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(-c3cccc(Cl)c3)nnc2s1
InChIInChI=1S/C16H11ClN4OS/c1-22-13-8-3-2-7-12(13)15-20-21-14(18-19-16(21)23-15)10-5-4-6-11(17)9-10/h2-9H,1H3
InChIKeyWJWGLIOBFNUVGW-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.18
Rot. Bonds3

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

3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 933617) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID933617
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(-c3cccc(Cl)c3)nnc2s1
InChIInChI=1S/C16H11ClN4OS/c1-22-13-8-3-2-7-12(13)15-20-21-14(18-19-16(21)23-15)10-5-4-6-11(17)9-10/h2-9H,1H3
InChIKeyWJWGLIOBFNUVGW-UHFFFAOYSA-N
XLogP4.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3333072
3-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2021657
6-(2-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985640
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 26434308
3-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840504
3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766991
3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938376
6-(2,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840496
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
6-(2,4-dichlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929606
6-(2,3-dimethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45494445

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 933617) is 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nn2c(-c3cccc(Cl)c3)nnc2s1.
What is the InChIKey of 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WJWGLIOBFNUVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c1-22-13-8-3-2-7-12(13)15-20-21-14(18-19-16(21)23-15)10-5-4-6-11(17)9-10/h2-9H,1H3.
What are the key properties of 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.81 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 933617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).