1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one

C11H9N3OS2 — CID 704049

IUPAC1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C11H9N3OS2/c1-7(15)6-16-10-12-13-11-14(10)8-4-2-3-5-9(8)17-11/h2-5H,6H2,1H3
InChIKeyDJWRLJURCGITDY-UHFFFAOYSA-N
MW263.35 g/mol
LogP2.63
Rot. Bonds3

About 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one

1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one (PubChem CID 704049) has the molecular formula C11H9N3OS2 and a molecular weight of 263.35 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one
PubChem CID704049
Molecular FormulaC11H9N3OS2
Molecular Weight263.35 g/mol
Exact Mass263.02
IUPAC Name1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one
SMILESCC(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C11H9N3OS2/c1-7(15)6-16-10-12-13-11-14(10)8-4-2-3-5-9(8)17-11/h2-5H,6H2,1H3
InChIKeyDJWRLJURCGITDY-UHFFFAOYSA-N
XLogP2.63
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tetrazolo[5,1-b]benzothiazole
CID 346470
7-Thia-2,4,5-triazatricyclo(6.4.0.0,2,6)dodeca-1(12),3,5,8,10-pentaene
CID 254568
N,N-dimethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)ethanamine
CID 888955
2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2383579
[1,2,4]Triazolo[3,4-b][1,3]benzothiazole-3-sulfonic acid
CID 653652
N-(1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861214
N,N-dimethyl-2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaen-3-ylsulfanyl}acetamide
CID 2055475
N-1,3-benzothiazol-2-yl-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233856
2-({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
CID 2372853
N-propan-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612650
2-[[4-Phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole
CID 4270502
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582346

Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one?
The IUPAC name of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one (CID 704049) is 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one?
The canonical SMILES for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one is CC(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one?
The InChIKey is DJWRLJURCGITDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS2/c1-7(15)6-16-10-12-13-11-14(10)8-4-2-3-5-9(8)17-11/h2-5H,6H2,1H3.
What are the key properties of 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one?
1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one has a molecular weight of 263.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-one is sourced from PubChem (CID 704049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).