3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H18BrN5O2S2 — CID 16649579

IUPAC3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=S(=O)(c1cccc(-c2nn3c(-c4ccccc4Br)nnc3s2)c1)N1CCCCC1
InChIInChI=1S/C20H18BrN5O2S2/c21-17-10-3-2-9-16(17)18-22-23-20-26(18)24-19(29-20)14-7-6-8-15(13-14)30(27,28)25-11-4-1-5-12-25/h2-3,6-10,13H,1,4-5,11-12H2
InChIKeyADPADHGBZBBAQL-UHFFFAOYSA-N
MW504.44 g/mol
LogP4.46
Rot. Bonds4

About 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16649579) has the molecular formula C20H18BrN5O2S2 and a molecular weight of 504.44 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16649579
Molecular FormulaC20H18BrN5O2S2
Molecular Weight504.44 g/mol
Exact Mass503.01
IUPAC Name3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESO=S(=O)(c1cccc(-c2nn3c(-c4ccccc4Br)nnc3s2)c1)N1CCCCC1
InChIInChI=1S/C20H18BrN5O2S2/c21-17-10-3-2-9-16(17)18-22-23-20-26(18)24-19(29-20)14-7-6-8-15(13-14)30(27,28)25-11-4-1-5-12-25/h2-3,6-10,13H,1,4-5,11-12H2
InChIKeyADPADHGBZBBAQL-UHFFFAOYSA-N
XLogP4.46
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
2-phenyl-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
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3-(3-pyrrolidin-1-ylsulfonylphenyl)phenol
CID 53218745
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
3-(2-chlorophenyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848731
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
1-(3-methylsulfonylphenyl)sulfonylazepane
CID 6457455
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
6-(2,3-difluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42535571
2-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 2408760

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16649579) is 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is O=S(=O)(c1cccc(-c2nn3c(-c4ccccc4Br)nnc3s2)c1)N1CCCCC1.
What is the InChIKey of 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ADPADHGBZBBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S2/c21-17-10-3-2-9-16(17)18-22-23-20-26(18)24-19(29-20)14-7-6-8-15(13-14)30(27,28)25-11-4-1-5-12-25/h2-3,6-10,13H,1,4-5,11-12H2.
What are the key properties of 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 504.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-(3-piperidin-1-ylsulfonylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16649579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).