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

C14H9ClN4S2 — CID 664192

IUPAC3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIInChI=1S/C14H9ClN4S2/c15-10-5-3-9(4-6-10)13-16-17-14-19(13)18-12(21-14)8-11-2-1-7-20-11/h1-7H,8H2
InChIKeyJSEHQJJIJOMWNN-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.16
Rot. Bonds3

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

3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 664192) has the molecular formula C14H9ClN4S2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID664192
Molecular FormulaC14H9ClN4S2
Molecular Weight332.84 g/mol
Exact Mass332.00
IUPAC Name3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIInChI=1S/C14H9ClN4S2/c15-10-5-3-9(4-6-10)13-16-17-14-19(13)18-12(21-14)8-11-2-1-7-20-11/h1-7H,8H2
InChIKeyJSEHQJJIJOMWNN-UHFFFAOYSA-N
XLogP4.16
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 664192) is 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JSEHQJJIJOMWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4S2/c15-10-5-3-9(4-6-10)13-16-17-14-19(13)18-12(21-14)8-11-2-1-7-20-11/h1-7H,8H2.
What are the key properties of 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.84 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).