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

C24H20BrN3O2S — CID 15991483

IUPAC1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3
InChIKeyGTRCURCHUHPIDY-UHFFFAOYSA-N
MW494.41 g/mol
LogP6.07
Rot. Bonds8

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

1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 15991483) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID15991483
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3
InChIKeyGTRCURCHUHPIDY-UHFFFAOYSA-N
XLogP6.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 15991483) is 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GTRCURCHUHPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 494.41 g/mol, XLogP of 6.07, 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-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 15991483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).