3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H10BrN5O2S — CID 42580798

IUPAC3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cncc(-c2nnc3sc([C@H]4COc5ccccc5O4)nn23)c1
InChIInChI=1S/C16H10BrN5O2S/c17-10-5-9(6-18-7-10)14-19-20-16-22(14)21-15(25-16)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13H,8H2/t13-/m1/s1
InChIKeyTUVFICSCDBCVIS-CYBMUJFWSA-N
MW416.26 g/mol
LogP3.52
Rot. Bonds2

About 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42580798) has the molecular formula C16H10BrN5O2S and a molecular weight of 416.26 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42580798
Molecular FormulaC16H10BrN5O2S
Molecular Weight416.26 g/mol
Exact Mass414.97
IUPAC Name3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1cncc(-c2nnc3sc([C@H]4COc5ccccc5O4)nn23)c1
InChIInChI=1S/C16H10BrN5O2S/c17-10-5-9(6-18-7-10)14-19-20-16-22(14)21-15(25-16)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13H,8H2/t13-/m1/s1
InChIKeyTUVFICSCDBCVIS-CYBMUJFWSA-N
XLogP3.52
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42580798) is 3-(5-bromo-3-pyridinyl)-6-[(3R)-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 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1cncc(-c2nnc3sc([C@H]4COc5ccccc5O4)nn23)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is TUVFICSCDBCVIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H10BrN5O2S/c17-10-5-9(6-18-7-10)14-19-20-16-22(14)21-15(25-16)13-8-23-11-3-1-2-4-12(11)24-13/h1-7,13H,8H2/t13-/m1/s1.
What are the key properties of 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 416.26 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-6-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).