3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C13H14BrN3O2S2 — CID 17469268

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-7-17-10-15-16-13(17)20-8-9-21(18,19)12-5-3-11(14)4-6-12/h2-6,10H,1,7-9H2
InChIKeyPALTWPIFWCVJMS-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.79
Rot. Bonds7

About 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17469268) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID17469268
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-7-17-10-15-16-13(17)20-8-9-21(18,19)12-5-3-11(14)4-6-12/h2-6,10H,1,7-9H2
InChIKeyPALTWPIFWCVJMS-UHFFFAOYSA-N
XLogP2.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17469268) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PALTWPIFWCVJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-2-7-17-10-15-16-13(17)20-8-9-21(18,19)12-5-3-11(14)4-6-12/h2-6,10H,1,7-9H2.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 388.31 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17469268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).