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

C13H14BrN3O2S2 — CID 24671159

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole
SMILESO=S(=O)(CCSc1nncn1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S2/c14-10-1-5-12(6-2-10)21(18,19)8-7-20-13-16-15-9-17(13)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2
InChIKeyHXIZBBKRFCYYQU-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.94
Rot. Bonds6

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

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole (PubChem CID 24671159) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole
PubChem CID24671159
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole
SMILESO=S(=O)(CCSc1nncn1C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S2/c14-10-1-5-12(6-2-10)21(18,19)8-7-20-13-16-15-9-17(13)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2
InChIKeyHXIZBBKRFCYYQU-UHFFFAOYSA-N
XLogP2.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole (CID 24671159) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole is O=S(=O)(CCSc1nncn1C1CC1)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole?
The InChIKey is HXIZBBKRFCYYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c14-10-1-5-12(6-2-10)21(18,19)8-7-20-13-16-15-9-17(13)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole has a molecular weight of 388.31 g/mol, XLogP of 2.94, 6 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-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 24671159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).