N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C21H13Br2N5O2S2 — CID 50906910

IUPACN-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C21H13Br2N5O2S2/c22-14-3-7-16(8-4-14)24-20-27-28-19(25-26-21(28)31-20)13-1-9-17(10-2-13)32(29,30)18-11-5-15(23)6-12-18/h1-12H,(H,24,27)
InChIKeyXSOIFRROKCHHOF-UHFFFAOYSA-N
MW591.31 g/mol
LogP5.95
Rot. Bonds5

About N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 50906910) has the molecular formula C21H13Br2N5O2S2 and a molecular weight of 591.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID50906910
Molecular FormulaC21H13Br2N5O2S2
Molecular Weight591.31 g/mol
Exact Mass588.89
IUPAC NameN-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C21H13Br2N5O2S2/c22-14-3-7-16(8-4-14)24-20-27-28-19(25-26-21(28)31-20)13-1-9-17(10-2-13)32(29,30)18-11-5-15(23)6-12-18/h1-12H,(H,24,27)
InChIKeyXSOIFRROKCHHOF-UHFFFAOYSA-N
XLogP5.95
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.31
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 50906910) is N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is XSOIFRROKCHHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2N5O2S2/c22-14-3-7-16(8-4-14)24-20-27-28-19(25-26-21(28)31-20)13-1-9-17(10-2-13)32(29,30)18-11-5-15(23)6-12-18/h1-12H,(H,24,27).
What are the key properties of N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 591.31 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[4-(4-bromophenyl)sulfonylphenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 50906910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).