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

C15H8Cl2N4S2 — CID 5306141

IUPAC3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(/C=C/c4cccs4)nn23)c(Cl)c1
InChIInChI=1S/C15H8Cl2N4S2/c16-9-3-5-11(12(17)8-9)14-18-19-15-21(14)20-13(23-15)6-4-10-2-1-7-22-10/h1-8H/b6-4+
InChIKeyZVRORHRCMSBGPB-GQCTYLIASA-N
MW379.30 g/mol
LogP5.39
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5306141) has the molecular formula C15H8Cl2N4S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5306141
Molecular FormulaC15H8Cl2N4S2
Molecular Weight379.30 g/mol
Exact Mass377.96
IUPAC Name3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(/C=C/c4cccs4)nn23)c(Cl)c1
InChIInChI=1S/C15H8Cl2N4S2/c16-9-3-5-11(12(17)8-9)14-18-19-15-21(14)20-13(23-15)6-4-10-2-1-7-22-10/h1-8H/b6-4+
InChIKeyZVRORHRCMSBGPB-GQCTYLIASA-N
XLogP5.39
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5306141) is 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(/C=C/c4cccs4)nn23)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZVRORHRCMSBGPB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H8Cl2N4S2/c16-9-3-5-11(12(17)8-9)14-18-19-15-21(14)20-13(23-15)6-4-10-2-1-7-22-10/h1-8H/b6-4+.
What are the key properties of 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 379.30 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5306141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).