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

C18H13N3O2S — CID 3072101

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESCc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-19-17(20-21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3
InChIKeyVQDMPSHFCTVHKB-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.16
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole (PubChem CID 3072101) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
PubChem CID3072101
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
SMILESCc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIInChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-19-17(20-21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3
InChIKeyVQDMPSHFCTVHKB-UHFFFAOYSA-N
XLogP4.16
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[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-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole (CID 3072101) is 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole is Cc1ccc(-c2csc3nc(-c4ccc5c(c4)OCO5)nn23)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
The InChIKey is VQDMPSHFCTVHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-11-2-4-12(5-3-11)14-9-24-18-19-17(20-21(14)18)13-6-7-15-16(8-13)23-10-22-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole?
2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole has a molecular weight of 335.39 g/mol, XLogP of 4.16, 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-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole is sourced from PubChem (CID 3072101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).