2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole

C17H11N3O2S — CID 3072099

IUPAC2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-18-16(19-20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2
InChIKeyCWLATZDYBFRATH-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.85
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole

2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole (PubChem CID 3072099) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
PubChem CID3072099
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-18-16(19-20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2
InChIKeyCWLATZDYBFRATH-UHFFFAOYSA-N
XLogP3.85
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole 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 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole (CID 3072099) is 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole is c1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The InChIKey is CWLATZDYBFRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-18-16(19-20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole?
2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole has a molecular weight of 321.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 3072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).