3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H12N4S2 — CID 2145561

IUPAC3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3csc4c3CCCC4)nn12
InChIInChI=1S/C12H12N4S2/c1-7-13-14-12-16(7)15-11(18-12)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3
InChIKeyPVRJKRPYWFUCNB-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.10
Rot. Bonds1

About 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2145561) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2145561
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3csc4c3CCCC4)nn12
InChIInChI=1S/C12H12N4S2/c1-7-13-14-12-16(7)15-11(18-12)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3
InChIKeyPVRJKRPYWFUCNB-UHFFFAOYSA-N
XLogP3.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Benzyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848719
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
3-Phenyl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662711
3-Cyclohexyl-6-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662583
3-Methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 137654315
(E)-3-(2-fluorophenyl)-6-(2-(thiophen-2-yl)vinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5742090
3-(4-Methylphenyl)-6-(thiophen-2-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936363
(E)-3-phenyl-6-(2-(thiophen-2-yl)vinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5741427
6-(3-Phenylpropyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493904
3-(3-Fluorophenyl)-6-(2-thienylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850856
3-(4-Fluorophenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 902219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2145561) is 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(-c3csc4c3CCCC4)nn12.
What is the InChIKey of 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PVRJKRPYWFUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c1-7-13-14-12-16(7)15-11(18-12)9-6-17-10-5-3-2-4-8(9)10/h6H,2-5H2,1H3.
What are the key properties of 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 276.39 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2145561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).