5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole

C8H6BrN3O2S — CID 137346077

IUPAC5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole
SMILESO=S(=O)(c1ccccc1)c1nc(Br)n[nH]1
InChIInChI=1S/C8H6BrN3O2S/c9-7-10-8(12-11-7)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyFJQXWABFFSJNJV-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.40
Rot. Bonds2

About 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole

5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole (PubChem CID 137346077) has the molecular formula C8H6BrN3O2S and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole
PubChem CID137346077
Molecular FormulaC8H6BrN3O2S
Molecular Weight288.13 g/mol
Exact Mass286.94
IUPAC Name5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole
SMILESO=S(=O)(c1ccccc1)c1nc(Br)n[nH]1
InChIInChI=1S/C8H6BrN3O2S/c9-7-10-8(12-11-7)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKeyFJQXWABFFSJNJV-UHFFFAOYSA-N
XLogP1.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methylsulfonyl-1H-1,2,4-triazole;hydrochloride
CID 139026259
5-(benzenesulfonyl)-2H-tetrazole
CID 15323576
1-(benzenesulfonyl)-3-bromo-2,4-dimethylbenzene
CID 57430787
3-(benzenesulfonyl)-2H-indazole
CID 22250312
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
CID 71416027
2-(benzenesulfonyl)-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
CID 21089329
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
1,2-bis(benzenesulfonyl)benzene
CID 19980733
benzenesulfonylbenzene;formonitrile
CID 174749173
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole?
The IUPAC name of 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole (CID 137346077) is 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole.
What is the SMILES notation for 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole?
The canonical SMILES for 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole is O=S(=O)(c1ccccc1)c1nc(Br)n[nH]1.
What is the InChIKey of 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole?
The InChIKey is FJQXWABFFSJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2S/c9-7-10-8(12-11-7)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,10,11,12).
What are the key properties of 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole?
5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole has a molecular weight of 288.13 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3-bromo-1H-1,2,4-triazole is sourced from PubChem (CID 137346077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).