3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C15H14BrN3O3S2 — CID 24577330

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1ccco1
InChIInChI=1S/C15H14BrN3O3S2/c1-19-14(13-3-2-8-22-13)17-18-15(19)23-9-10-24(20,21)12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3
InChIKeyJCUZUODFTXUNNJ-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.40
Rot. Bonds6

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

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 24577330) has the molecular formula C15H14BrN3O3S2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID24577330
Molecular FormulaC15H14BrN3O3S2
Molecular Weight428.33 g/mol
Exact Mass426.97
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1ccco1
InChIInChI=1S/C15H14BrN3O3S2/c1-19-14(13-3-2-8-22-13)17-18-15(19)23-9-10-24(20,21)12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3
InChIKeyJCUZUODFTXUNNJ-UHFFFAOYSA-N
XLogP3.40
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-2-yl)-4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 47096849
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 24578401
3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 2810902
N-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzenesulfonamide
CID 47051221
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
CID 47094680
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 46429076
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 18130837
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
1-(5-bromothiophen-2-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2676461

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 24577330) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is JCUZUODFTXUNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3S2/c1-19-14(13-3-2-8-22-13)17-18-15(19)23-9-10-24(20,21)12-6-4-11(16)5-7-12/h2-8H,9-10H2,1H3.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 428.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 24577330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).