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

C24H20BrN3O2S — CID 51057164

IUPAC1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-16-3-5-18(6-4-16)23-26-27-24(28(23)20-11-13-21(30-2)14-12-20)31-15-22(29)17-7-9-19(25)10-8-17/h3-14H,15H2,1-2H3
InChIKeyRDZMASCXKSPARH-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.99
Rot. Bonds7

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

1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 51057164) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID51057164
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-16-3-5-18(6-4-16)23-26-27-24(28(23)20-11-13-21(30-2)14-12-20)31-15-22(29)17-7-9-19(25)10-8-17/h3-14H,15H2,1-2H3
InChIKeyRDZMASCXKSPARH-UHFFFAOYSA-N
XLogP5.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6371756
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 6132908
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4506537
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 51057164) is 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RDZMASCXKSPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-16-3-5-18(6-4-16)23-26-27-24(28(23)20-11-13-21(30-2)14-12-20)31-15-22(29)17-7-9-19(25)10-8-17/h3-14H,15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 494.41 g/mol, XLogP of 5.99, 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-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 51057164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).