6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H11BrN4O2S — CID 11840491

IUPAC6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C17H11BrN4O2S/c18-11-6-2-1-5-10(11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-7-3-4-8-13(12)24-14/h1-8,14H,9H2
InChIKeyZZRUKGRQQUHDGS-UHFFFAOYSA-N
MW415.27 g/mol
LogP4.13
Rot. Bonds2

About 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840491) has the molecular formula C17H11BrN4O2S and a molecular weight of 415.27 g/mol. Its IUPAC name is 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11840491
Molecular FormulaC17H11BrN4O2S
Molecular Weight415.27 g/mol
Exact Mass413.98
IUPAC Name6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1
InChIInChI=1S/C17H11BrN4O2S/c18-11-6-2-1-5-10(11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-7-3-4-8-13(12)24-14/h1-8,14H,9H2
InChIKeyZZRUKGRQQUHDGS-UHFFFAOYSA-N
XLogP4.13
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-chlorophenyl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2031585
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7219641
3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234074
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848755
6-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4891332
3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-methyl-1,2-oxazole
CID 42536282
6-(1-benzofuran-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159429
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989968
6-benzyl-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1250213
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(2-phenylethenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2974223
6-[(4-bromophenoxy)methyl]-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234065
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3159465

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840491) is 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccccc1-c1nn2c(C3COc4ccccc4O3)nnc2s1.
What is the InChIKey of 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZZRUKGRQQUHDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S/c18-11-6-2-1-5-10(11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-7-3-4-8-13(12)24-14/h1-8,14H,9H2.
What are the key properties of 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 415.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).