6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H12Cl2N4S — CID 18871263

IUPAC6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(/C=C/c4cc(Cl)ccc4Cl)nn23)cc1
InChIInChI=1S/C18H12Cl2N4S/c1-11-2-4-12(5-3-11)17-21-22-18-24(17)23-16(25-18)9-6-13-10-14(19)7-8-15(13)20/h2-10H,1H3/b9-6+
InChIKeyKCIJWGOROWBHOI-RMKNXTFCSA-N
MW387.30 g/mol
LogP5.64
Rot. Bonds3

About 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871263) has the molecular formula C18H12Cl2N4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18871263
Molecular FormulaC18H12Cl2N4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nnc3sc(/C=C/c4cc(Cl)ccc4Cl)nn23)cc1
InChIInChI=1S/C18H12Cl2N4S/c1-11-2-4-12(5-3-11)17-21-22-18-24(17)23-16(25-18)9-6-13-10-14(19)7-8-15(13)20/h2-10H,1H3/b9-6+
InChIKeyKCIJWGOROWBHOI-RMKNXTFCSA-N
XLogP5.64
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871263) is 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nnc3sc(/C=C/c4cc(Cl)ccc4Cl)nn23)cc1.
What is the InChIKey of 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KCIJWGOROWBHOI-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H12Cl2N4S/c1-11-2-4-12(5-3-11)17-21-22-18-24(17)23-16(25-18)9-6-13-10-14(19)7-8-15(13)20/h2-10H,1H3/b9-6+.
What are the key properties of 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 387.30 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,5-dichlorophenyl)ethenyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).