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

C12H14BrN3O2S2 — CID 24578191

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3O2S2/c1-2-16-9-14-15-12(16)19-7-8-20(17,18)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyIFUYPYMGRBQBHL-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.63
Rot. Bonds6

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

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 24578191) has the molecular formula C12H14BrN3O2S2 and a molecular weight of 376.30 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID24578191
Molecular FormulaC12H14BrN3O2S2
Molecular Weight376.30 g/mol
Exact Mass374.97
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3O2S2/c1-2-16-9-14-15-12(16)19-7-8-20(17,18)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyIFUYPYMGRBQBHL-UHFFFAOYSA-N
XLogP2.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-Bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
CID 24604308
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 41957975
4-Tert-butyl-3-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
CID 99837012
5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-1-methyltetrazole
CID 8541869
1-[5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 17465035
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17469268
5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-1-propan-2-yltetrazole
CID 24576231
5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-1-ethyltetrazole
CID 24578314
5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-1-cyclopropyltetrazole
CID 24578347
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-cyclopropyl-1,2,4-triazole
CID 24671159
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine
CID 37145338
3-[2-(Benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 41841877

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole (CID 24578191) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is IFUYPYMGRBQBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S2/c1-2-16-9-14-15-12(16)19-7-8-20(17,18)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 376.30 g/mol, XLogP of 2.63, 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-ethyl-1,2,4-triazole is sourced from PubChem (CID 24578191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).