4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole

C10H10BrN3O2S — CID 84590951

IUPAC4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole
SMILESO=S(=O)(CCn1cnnc1)c1cccc(Br)c1
InChIInChI=1S/C10H10BrN3O2S/c11-9-2-1-3-10(6-9)17(15,16)5-4-14-7-12-13-8-14/h1-3,6-8H,4-5H2
InChIKeyYJGOKWGNKOAUKZ-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.51
Rot. Bonds4

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

4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole (PubChem CID 84590951) has the molecular formula C10H10BrN3O2S and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole
PubChem CID84590951
Molecular FormulaC10H10BrN3O2S
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC Name4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole
SMILESO=S(=O)(CCn1cnnc1)c1cccc(Br)c1
InChIInChI=1S/C10H10BrN3O2S/c11-9-2-1-3-10(6-9)17(15,16)5-4-14-7-12-13-8-14/h1-3,6-8H,4-5H2
InChIKeyYJGOKWGNKOAUKZ-UHFFFAOYSA-N
XLogP1.51
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.51
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]-1,2,4-triazole?
The IUPAC name of 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole (CID 84590951) is 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole is O=S(=O)(CCn1cnnc1)c1cccc(Br)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole?
The InChIKey is YJGOKWGNKOAUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S/c11-9-2-1-3-10(6-9)17(15,16)5-4-14-7-12-13-8-14/h1-3,6-8H,4-5H2.
What are the key properties of 4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole?
4-[2-(3-bromophenyl)sulfonylethyl]-1,2,4-triazole has a molecular weight of 316.18 g/mol, XLogP of 1.51, 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]-1,2,4-triazole is sourced from PubChem (CID 84590951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).