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

C17H10BrN3O2S — CID 3072114

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-20-19-16(21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2
InChIKeyWKZADNCMPQZEDO-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.62
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 3072114) has the molecular formula C17H10BrN3O2S and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID3072114
Molecular FormulaC17H10BrN3O2S
Molecular Weight400.26 g/mol
Exact Mass398.97
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-20-19-16(21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2
InChIKeyWKZADNCMPQZEDO-UHFFFAOYSA-N
XLogP4.62
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][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

Related Compounds

3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2243202
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]acetamide
CID 1085107
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
1-(1,3-benzodioxol-5-yl)-N-[[3-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-6-yl]methyl]methanamine
CID 4648656
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508797
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508798
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(1,3-benzodioxol-5-yl)-5-bromo-6-(4-bromophenyl)-
CID 353724
Thiazolo(3,2-b)(1,2,4)-triazole, 6-(4-bromophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3072096
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508760
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508839
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-bromophenyl)-1,3-thiazole
CID 71508841
Thiazolo(3,2-b)(1,2,4)triazole, 3-(1,3-benzodioxol-5-yl)-6-phenyl-
CID 3072099

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 3072114) is 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Brc1ccc(-c2csc3nnc(-c4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is WKZADNCMPQZEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O2S/c18-12-4-1-10(2-5-12)13-8-24-17-20-19-16(21(13)17)11-3-6-14-15(7-11)23-9-22-14/h1-8H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-yl)-5-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 400.26 g/mol, XLogP of 4.62, 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-(4-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 3072114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).