2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone

C24H19BrFN3OS — CID 2360523

IUPAC2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C24H19BrFN3OS/c1-15-11-16(2)13-19(12-15)29-23(17-7-9-18(25)10-8-17)27-28-24(29)31-14-22(30)20-5-3-4-6-21(20)26/h3-13H,14H2,1-2H3
InChIKeyJGUYIOJJTLMZOZ-UHFFFAOYSA-N
MW496.41 g/mol
LogP6.43
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone

2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 2360523) has the molecular formula C24H19BrFN3OS and a molecular weight of 496.41 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID2360523
Molecular FormulaC24H19BrFN3OS
Molecular Weight496.41 g/mol
Exact Mass495.04
IUPAC Name2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1cc(C)cc(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C24H19BrFN3OS/c1-15-11-16(2)13-19(12-15)29-23(17-7-9-18(25)10-8-17)27-28-24(29)31-14-22(30)20-5-3-4-6-21(20)26/h3-13H,14H2,1-2H3
InChIKeyJGUYIOJJTLMZOZ-UHFFFAOYSA-N
XLogP6.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
1-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7862610
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2468638
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2476842
2-[2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylamino]ethanol
CID 2476843
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
1-(2-bromophenyl)-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2418926
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043399
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone (CID 2360523) is 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone is Cc1cc(C)cc(-n2c(SCC(=O)c3ccccc3F)nnc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
The InChIKey is JGUYIOJJTLMZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3OS/c1-15-11-16(2)13-19(12-15)29-23(17-7-9-18(25)10-8-17)27-28-24(29)31-14-22(30)20-5-3-4-6-21(20)26/h3-13H,14H2,1-2H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 496.41 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 2360523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).