1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C13H9N3S3 — CID 718274

IUPAC1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1csc(CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C13H9N3S3/c1-2-6-11-10(5-1)16-12(14-15-13(16)19-11)18-8-9-4-3-7-17-9/h1-7H,8H2
InChIKeyMCRJAEYERQMVPU-UHFFFAOYSA-N
MW303.44 g/mol
LogP4.30
Rot. Bonds3

About 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 718274) has the molecular formula C13H9N3S3 and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID718274
Molecular FormulaC13H9N3S3
Molecular Weight303.44 g/mol
Exact Mass303.00
IUPAC Name1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESc1csc(CSc2nnc3sc4ccccc4n23)c1
InChIInChI=1S/C13H9N3S3/c1-2-6-11-10(5-1)16-12(14-15-13(16)19-11)18-8-9-4-3-7-17-9/h1-7H,8H2
InChIKeyMCRJAEYERQMVPU-UHFFFAOYSA-N
XLogP4.30
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047
1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 687970
dimethyl-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]azanium
CID 4295804
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)quinazolin-4-amine
CID 17451357
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 24596275
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)cyclohexan-1-ol
CID 47556004
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
(1R)-1-(4-methylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 99774797

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 718274) is 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is c1csc(CSc2nnc3sc4ccccc4n23)c1.
What is the InChIKey of 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is MCRJAEYERQMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3S3/c1-2-6-11-10(5-1)16-12(14-15-13(16)19-11)18-8-9-4-3-7-17-9/h1-7H,8H2.
What are the key properties of 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 303.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 718274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).