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

C14H8Cl2N4S2 — CID 662849

IUPAC3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(Cc4cccs4)nn23)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4S2/c15-8-3-4-10(11(16)6-8)13-17-18-14-20(13)19-12(22-14)7-9-2-1-5-21-9/h1-6H,7H2
InChIKeyJUJRKVXYFVAWMB-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.81
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662849) has the molecular formula C14H8Cl2N4S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662849
Molecular FormulaC14H8Cl2N4S2
Molecular Weight367.29 g/mol
Exact Mass365.96
IUPAC Name3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(Cc4cccs4)nn23)c(Cl)c1
InChIInChI=1S/C14H8Cl2N4S2/c15-8-3-4-10(11(16)6-8)13-17-18-14-20(13)19-12(22-14)7-9-2-1-5-21-9/h1-6H,7H2
InChIKeyJUJRKVXYFVAWMB-UHFFFAOYSA-N
XLogP4.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.81
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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662849) is 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)c(Cl)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JUJRKVXYFVAWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4S2/c15-8-3-4-10(11(16)6-8)13-17-18-14-20(13)19-12(22-14)7-9-2-1-5-21-9/h1-6H,7H2.
What are the key properties of 3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2,4-dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 367.29 g/mol, XLogP of 4.81, 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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).