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

C17H13ClN4O2S — CID 3333072

IUPAC6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4cccc(Cl)c4)nn23)cc1OC
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-7-6-10(9-14(13)24-2)15-19-20-17-22(15)21-16(25-17)11-4-3-5-12(18)8-11/h3-9H,1-2H3
InChIKeyLMURIRSWIXHYPM-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.19
Rot. Bonds4

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

6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3333072) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3333072
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4cccc(Cl)c4)nn23)cc1OC
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-7-6-10(9-14(13)24-2)15-19-20-17-22(15)21-16(25-17)11-4-3-5-12(18)8-11/h3-9H,1-2H3
InChIKeyLMURIRSWIXHYPM-UHFFFAOYSA-N
XLogP4.19
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

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-(3-chlorophenyl)-6-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840504
3-(3-chlorophenyl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 933617
3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766991
1-diazohexa-1,2,3,4,5-pentaene;6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole;hepta-1,2,3,4,5,6-hexaene
CID 157062973
6-(3-bromophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840636
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 24824887
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
6-(2,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840496
3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 26434308
6-(3,5-dichlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45491583
6-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665983

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3333072) is 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(-c4cccc(Cl)c4)nn23)cc1OC.
What is the InChIKey of 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LMURIRSWIXHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-23-13-7-6-10(9-14(13)24-2)15-19-20-17-22(15)21-16(25-17)11-4-3-5-12(18)8-11/h3-9H,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.84 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3333072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).