methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate

C14H13N3O2S2 — CID 126835209

IUPACmethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Sc2nnc3sc4ccccc4n23)C1
InChIInChI=1S/C14H13N3O2S2/c1-19-12(18)8-6-9(7-8)20-13-15-16-14-17(13)10-4-2-3-5-11(10)21-14/h2-5,8-9H,6-7H2,1H3
InChIKeyNPAUEHCZDRLFNM-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate

methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate (PubChem CID 126835209) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate
PubChem CID126835209
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Namemethyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Sc2nnc3sc4ccccc4n23)C1
InChIInChI=1S/C14H13N3O2S2/c1-19-12(18)8-6-9(7-8)20-13-15-16-14-17(13)10-4-2-3-5-11(10)21-14/h2-5,8-9H,6-7H2,1H3
InChIKeyNPAUEHCZDRLFNM-UHFFFAOYSA-N
XLogP2.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate (CID 126835209) is methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate is COC(=O)C1CC(Sc2nnc3sc4ccccc4n23)C1.
What is the InChIKey of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate?
The InChIKey is NPAUEHCZDRLFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-19-12(18)8-6-9(7-8)20-13-15-16-14-17(13)10-4-2-3-5-11(10)21-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate?
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 126835209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).