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

C24H20BrN3O3S — CID 51057075

IUPAC2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-30-20-11-5-17(6-12-20)23-26-27-24(28(23)19-9-13-21(31-2)14-10-19)32-15-22(29)16-3-7-18(25)8-4-16/h3-14H,15H2,1-2H3
InChIKeyBNJYNXXDFYYOSV-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.69
Rot. Bonds8

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 51057075) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID51057075
Molecular FormulaC24H20BrN3O3S
Molecular Weight510.41 g/mol
Exact Mass509.04
IUPAC Name2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-30-20-11-5-17(6-12-20)23-26-27-24(28(23)19-9-13-21(31-2)14-10-19)32-15-22(29)16-3-7-18(25)8-4-16/h3-14H,15H2,1-2H3
InChIKeyBNJYNXXDFYYOSV-UHFFFAOYSA-N
XLogP5.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164
2-[[4-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 4296264
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (CID 51057075) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is BNJYNXXDFYYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-30-20-11-5-17(6-12-20)23-26-27-24(28(23)19-9-13-21(31-2)14-10-19)32-15-22(29)16-3-7-18(25)8-4-16/h3-14H,15H2,1-2H3.
What are the key properties of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 510.41 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 51057075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).