1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C13H15N3O2S2 — CID 126825926

IUPAC1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOC(OC)C(C)Sc1nnc2sc3ccccc3n12
InChIInChI=1S/C13H15N3O2S2/c1-8(11(17-2)18-3)19-12-14-15-13-16(12)9-6-4-5-7-10(9)20-13/h4-8,11H,1-3H3
InChIKeyZJMVWLBHKMGMKS-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.04
Rot. Bonds5

About 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 126825926) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID126825926
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCOC(OC)C(C)Sc1nnc2sc3ccccc3n12
InChIInChI=1S/C13H15N3O2S2/c1-8(11(17-2)18-3)19-12-14-15-13-16(12)9-6-4-5-7-10(9)20-13/h4-8,11H,1-3H3
InChIKeyZJMVWLBHKMGMKS-UHFFFAOYSA-N
XLogP3.04
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 126825926) is 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is COC(OC)C(C)Sc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is ZJMVWLBHKMGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8(11(17-2)18-3)19-12-14-15-13-16(12)9-6-4-5-7-10(9)20-13/h4-8,11H,1-3H3.
What are the key properties of 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 309.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 126825926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).