4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole

C12H7N3S3 — CID 100936204

IUPAC4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole
SMILESc1csc(-c2sc(-c3cccs3)c3[nH]nnc23)c1
InChIInChI=1S/C12H7N3S3/c1-3-7(16-5-1)11-9-10(14-15-13-9)12(18-11)8-4-2-6-17-8/h1-6H,(H,13,14)
InChIKeyMIZNUROYOQUHQM-UHFFFAOYSA-N
MW289.41 g/mol
LogP4.48
Rot. Bonds2

About 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole

4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole (PubChem CID 100936204) has the molecular formula C12H7N3S3 and a molecular weight of 289.41 g/mol. Its IUPAC name is 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole.

Molecular Properties

Compound Name4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole
PubChem CID100936204
Molecular FormulaC12H7N3S3
Molecular Weight289.41 g/mol
Exact Mass288.98
IUPAC Name4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole
SMILESc1csc(-c2sc(-c3cccs3)c3[nH]nnc23)c1
InChIInChI=1S/C12H7N3S3/c1-3-7(16-5-1)11-9-10(14-15-13-9)12(18-11)8-4-2-6-17-8/h1-6H,(H,13,14)
InChIKeyMIZNUROYOQUHQM-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
4,6-dithiophen-2-ylthieno[3,4-d]thiadiazole
CID 130318353
2-(5-bromothiophen-2-yl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
CID 101225417
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
2-(1-adamantyl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
CID 101225413
11-thiophen-2-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135699650
2,3-diethoxy-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 102108621
4,6-dithiophen-2-yl-2-(trifluoromethyl)thieno[3,4-d][1,3]thiazole
CID 153405820
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
CID 15778420
5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 69411648
3,6-dibromo-2,5-dithiophen-2-ylthieno[3,2-b]thiophene
CID 100972748

Frequently Asked Questions

What is the IUPAC name of 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole?
The IUPAC name of 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole (CID 100936204) is 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole.
What is the SMILES notation for 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole?
The canonical SMILES for 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole is c1csc(-c2sc(-c3cccs3)c3[nH]nnc23)c1.
What is the InChIKey of 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole?
The InChIKey is MIZNUROYOQUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S3/c1-3-7(16-5-1)11-9-10(14-15-13-9)12(18-11)8-4-2-6-17-8/h1-6H,(H,13,14).
What are the key properties of 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole?
4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole has a molecular weight of 289.41 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dithiophen-2-yl-1H-thieno[3,4-d]triazole is sourced from PubChem (CID 100936204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).