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

C15H14BrN3O2S3 — CID 24578401

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H14BrN3O2S3/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
InChIKeyPFSMCBHYUDRHKF-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.87
Rot. Bonds6

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

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 24578401) has the molecular formula C15H14BrN3O2S3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID24578401
Molecular FormulaC15H14BrN3O2S3
Molecular Weight444.40 g/mol
Exact Mass442.94
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H14BrN3O2S3/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
InChIKeyPFSMCBHYUDRHKF-UHFFFAOYSA-N
XLogP3.87
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 18130837
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 24577330
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
N-carbamoyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135816
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
4-benzyl-3-(5-bromofuran-2-yl)-5-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazole
CID 47094680
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
3-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 679994
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 46429076
ethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enoate
CID 126809023

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 24578401) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1cccs1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is PFSMCBHYUDRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2S3/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]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 444.40 g/mol, XLogP of 3.87, 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]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 24578401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).