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

C17H14N4S2 — CID 3242447

IUPAC3-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)cc1
InChIInChI=1S/C17H14N4S2/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)13-10-22-14-9-5-4-8-12(13)14/h1-3,6-7,10H,4-5,8-9H2
InChIKeyDIQOEOQGMFJMBI-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.46
Rot. Bonds2

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

3-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3242447) has the molecular formula C17H14N4S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-phenyl-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-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3242447
Molecular FormulaC17H14N4S2
Molecular Weight338.46 g/mol
Exact Mass338.07
IUPAC Name3-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)cc1
InChIInChI=1S/C17H14N4S2/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)13-10-22-14-9-5-4-8-12(13)14/h1-3,6-7,10H,4-5,8-9H2
InChIKeyDIQOEOQGMFJMBI-UHFFFAOYSA-N
XLogP4.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
6-(2-Methylphenyl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 664696
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
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
CID 7313623
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2999101
3-(2-Fluorophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988707
6-(1-Phenylpropyl)-3-(2-thienyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493903
6-[1,1'-biphenyl]-4-yl-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2815978
3-(3-Methylphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662605
3-Phenyl-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662711
6-(2-Methylphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663443

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-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-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3242447) is 3-phenyl-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-phenyl-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-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DIQOEOQGMFJMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S2/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)13-10-22-14-9-5-4-8-12(13)14/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 3-phenyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-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 338.46 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-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 3242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).