1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H18BrN3O2S — CID 1021853

IUPAC1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C19H18BrN3O2S/c1-13(25-16-6-4-3-5-7-16)18-21-22-19(23(18)2)26-12-17(24)14-8-10-15(20)11-9-14/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyZMZPCDKUFVFWOC-ZDUSSCGKSA-N
MW432.34 g/mol
LogP4.69
Rot. Bonds7

About 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1021853) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1021853
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C19H18BrN3O2S/c1-13(25-16-6-4-3-5-7-16)18-21-22-19(23(18)2)26-12-17(24)14-8-10-15(20)11-9-14/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyZMZPCDKUFVFWOC-ZDUSSCGKSA-N
XLogP4.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2966188
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870
ethyl 2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637912
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2974358
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19637865
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19637927
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93478345
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256
ethyl 4-[[2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2948322
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1293102
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19637886
1-(4-bromophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884578

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1021853) is 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@H](Oc1ccccc1)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ZMZPCDKUFVFWOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-13(25-16-6-4-3-5-7-16)18-21-22-19(23(18)2)26-12-17(24)14-8-10-15(20)11-9-14/h3-11,13H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 432.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1021853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).