3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H6Cl2N4OS — CID 661697

IUPAC3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccco4)nn23)c(Cl)c1
InChIInChI=1S/C13H6Cl2N4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H
InChIKeyJHRHJCCSUZSRSV-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.42
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 661697) has the molecular formula C13H6Cl2N4OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID661697
Molecular FormulaC13H6Cl2N4OS
Molecular Weight337.19 g/mol
Exact Mass335.96
IUPAC Name3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccco4)nn23)c(Cl)c1
InChIInChI=1S/C13H6Cl2N4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H
InChIKeyJHRHJCCSUZSRSV-UHFFFAOYSA-N
XLogP4.42
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.42
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-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 661697) is 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(-c4ccco4)nn23)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JHRHJCCSUZSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N4OS/c14-7-3-4-8(9(15)6-7)11-16-17-13-19(11)18-12(21-13)10-2-1-5-20-10/h1-6H.
What are the key properties of 3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,4-dichlorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 337.19 g/mol, XLogP of 4.42, 2 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-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 661697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).