3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole

C16H20BrN3O2S2 — CID 24579090

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C16H20BrN3O2S2/c1-11(2)15-18-19-16(20(15)13-5-6-13)23-9-10-24(21,22)14-7-3-12(17)4-8-14/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyGWCKXHNOMDXYSF-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.06
Rot. Bonds7

About 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 24579090) has the molecular formula C16H20BrN3O2S2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole
PubChem CID24579090
Molecular FormulaC16H20BrN3O2S2
Molecular Weight430.39 g/mol
Exact Mass429.02
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)n1C1CC1
InChIInChI=1S/C16H20BrN3O2S2/c1-11(2)15-18-19-16(20(15)13-5-6-13)23-9-10-24(21,22)14-7-3-12(17)4-8-14/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3
InChIKeyGWCKXHNOMDXYSF-UHFFFAOYSA-N
XLogP4.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.06
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-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole (CID 24579090) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)n1C1CC1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is GWCKXHNOMDXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2S2/c1-11(2)15-18-19-16(20(15)13-5-6-13)23-9-10-24(21,22)14-7-3-12(17)4-8-14/h3-4,7-8,11,13H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 430.39 g/mol, XLogP of 4.06, 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-cyclopropyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 24579090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).