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

C17H11N3O2S — CID 3072113

IUPAC3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-19-18-16(20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2
InChIKeyOEEQRKHSZJGGEI-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.85
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 3072113) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID3072113
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-19-18-16(20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2
InChIKeyOEEQRKHSZJGGEI-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 3072113) is 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole is c1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is OEEQRKHSZJGGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-2-4-11(5-3-1)13-9-23-17-19-18-16(20(13)17)12-6-7-14-15(8-12)22-10-21-14/h1-9H,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][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 3-(1,3-benzodioxol-5-yl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 3072113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).