3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H7ClN4S2 — CID 2215524

IUPAC3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cccs3)nn12
InChIInChI=1S/C13H7ClN4S2/c14-9-5-2-1-4-8(9)11-15-16-13-18(11)17-12(20-13)10-6-3-7-19-10/h1-7H
InChIKeyOXPASGVFHUEXSO-UHFFFAOYSA-N
MW318.81 g/mol
LogP4.23
Rot. Bonds2

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

3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2215524) has the molecular formula C13H7ClN4S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2215524
Molecular FormulaC13H7ClN4S2
Molecular Weight318.81 g/mol
Exact Mass317.98
IUPAC Name3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cccs3)nn12
InChIInChI=1S/C13H7ClN4S2/c14-9-5-2-1-4-8(9)11-15-16-13-18(11)17-12(20-13)10-6-3-7-19-10/h1-7H
InChIKeyOXPASGVFHUEXSO-UHFFFAOYSA-N
XLogP4.23
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 6-(4-chlorophenyl)-3-phenyl-
CID 661784
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-(2,4-Dichlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662849
3-(4-Chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664192
3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
3-(2-Chlorophenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 972298
3-[(2,6-Dichlorophenyl)methylthio]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662435
6-(4-chlorophenyl)-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736534
3-Phenyl-6-(4,5,6,7-tetrahydro-1-benzothien-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3242447
6-(1-Phenylpropyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493903
4-Benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 24882534
3-Phenyl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662711

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2215524) is 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OXPASGVFHUEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4S2/c14-9-5-2-1-4-8(9)11-15-16-13-18(11)17-12(20-13)10-6-3-7-19-10/h1-7H.
What are the key properties of 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 318.81 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2215524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).