2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole

C12H13BrN4O2S — CID 121178865

IUPAC2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccccc1Br)N1CCC(n2nccn2)C1
InChIInChI=1S/C12H13BrN4O2S/c13-11-3-1-2-4-12(11)20(18,19)16-8-5-10(9-16)17-14-6-7-15-17/h1-4,6-7,10H,5,8-9H2
InChIKeyMUBHRPFVGYIYEX-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.68
Rot. Bonds3

About 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole

2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121178865) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
PubChem CID121178865
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESO=S(=O)(c1ccccc1Br)N1CCC(n2nccn2)C1
InChIInChI=1S/C12H13BrN4O2S/c13-11-3-1-2-4-12(11)20(18,19)16-8-5-10(9-16)17-14-6-7-15-17/h1-4,6-7,10H,5,8-9H2
InChIKeyMUBHRPFVGYIYEX-UHFFFAOYSA-N
XLogP1.68
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021160
3-(benzenesulfonyl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 90585024
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178824
3-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80674640
2-[(3R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892345
3-(2-bromophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 90313011
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
1-(2-bromophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846227
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845
4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole (CID 121178865) is 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole is O=S(=O)(c1ccccc1Br)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is MUBHRPFVGYIYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c13-11-3-1-2-4-12(11)20(18,19)16-8-5-10(9-16)17-14-6-7-15-17/h1-4,6-7,10H,5,8-9H2.
What are the key properties of 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole?
2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 357.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121178865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).