4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole

C11H12BrN3O2S — CID 126826536

IUPAC4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole
SMILESCn1cc(CCS(=O)(=O)c2cccc(Br)c2)nn1
InChIInChI=1S/C11H12BrN3O2S/c1-15-8-10(13-14-15)5-6-18(16,17)11-4-2-3-9(12)7-11/h2-4,7-8H,5-6H2,1H3
InChIKeyGZAYAVDQBGVBDJ-UHFFFAOYSA-N
MW330.21 g/mol
LogP1.59
Rot. Bonds4

About 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole

4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole (PubChem CID 126826536) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole
PubChem CID126826536
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole
SMILESCn1cc(CCS(=O)(=O)c2cccc(Br)c2)nn1
InChIInChI=1S/C11H12BrN3O2S/c1-15-8-10(13-14-15)5-6-18(16,17)11-4-2-3-9(12)7-11/h2-4,7-8H,5-6H2,1H3
InChIKeyGZAYAVDQBGVBDJ-UHFFFAOYSA-N
XLogP1.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole?
The IUPAC name of 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole (CID 126826536) is 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole is Cn1cc(CCS(=O)(=O)c2cccc(Br)c2)nn1.
What is the InChIKey of 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole?
The InChIKey is GZAYAVDQBGVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-15-8-10(13-14-15)5-6-18(16,17)11-4-2-3-9(12)7-11/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole?
4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole has a molecular weight of 330.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)sulfonylethyl]-1-methyltriazole is sourced from PubChem (CID 126826536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).