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

C17H9Cl2FN4S — CID 5306340

IUPAC3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIInChI=1S/C17H9Cl2FN4S/c18-11-4-7-13(14(19)9-11)16-21-22-17-24(16)23-15(25-17)8-3-10-1-5-12(20)6-2-10/h1-9H/b8-3+
InChIKeyBIAJONSGHPWJCT-FPYGCLRLSA-N
MW391.26 g/mol
LogP5.47
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5306340) has the molecular formula C17H9Cl2FN4S and a molecular weight of 391.26 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5306340
Molecular FormulaC17H9Cl2FN4S
Molecular Weight391.26 g/mol
Exact Mass389.99
IUPAC Name3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIInChI=1S/C17H9Cl2FN4S/c18-11-4-7-13(14(19)9-11)16-21-22-17-24(16)23-15(25-17)8-3-10-1-5-12(20)6-2-10/h1-9H/b8-3+
InChIKeyBIAJONSGHPWJCT-FPYGCLRLSA-N
XLogP5.47
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5306340) is 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BIAJONSGHPWJCT-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H9Cl2FN4S/c18-11-4-7-13(14(19)9-11)16-21-22-17-24(16)23-15(25-17)8-3-10-1-5-12(20)6-2-10/h1-9H/b8-3+.
What are the key properties of 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 391.26 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5306340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).