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

C24H17Br2N3O2S — CID 4545110

IUPAC1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17Br2N3O2S/c25-19-10-6-16(7-11-19)21(30)14-29-24(27-23(28-29)18-4-2-1-3-5-18)32-15-22(31)17-8-12-20(26)13-9-17/h1-13H,14-15H2
InChIKeyUPVFWAYKSOORKH-UHFFFAOYSA-N
MW571.29 g/mol
LogP6.33
Rot. Bonds8

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

1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 4545110) has the molecular formula C24H17Br2N3O2S and a molecular weight of 571.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
PubChem CID4545110
Molecular FormulaC24H17Br2N3O2S
Molecular Weight571.29 g/mol
Exact Mass568.94
IUPAC Name1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(CSc1nc(-c2ccccc2)nn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17Br2N3O2S/c25-19-10-6-16(7-11-19)21(30)14-29-24(27-23(28-29)18-4-2-1-3-5-18)32-15-22(31)17-8-12-20(26)13-9-17/h1-13H,14-15H2
InChIKeyUPVFWAYKSOORKH-UHFFFAOYSA-N
XLogP6.33
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.29
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
CID 62770279
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
6-[2-(4-bromophenyl)-2-oxoethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 6622729
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CID 1068920
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
CID 4094407
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
2-[(2-benzyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-(4-bromophenyl)ethanone
CID 4068977
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone (CID 4545110) is 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone is O=C(CSc1nc(-c2ccccc2)nn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is UPVFWAYKSOORKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2N3O2S/c25-19-10-6-16(7-11-19)21(30)14-29-24(27-23(28-29)18-4-2-1-3-5-18)32-15-22(31)17-8-12-20(26)13-9-17/h1-13H,14-15H2.
What are the key properties of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 571.29 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 4545110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).