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

C25H23N3O4S — CID 1076931

IUPAC1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O4S/c1-30-21-14-18(15-22(31-2)23(21)32-3)24-26-27-25(28(24)19-12-8-5-9-13-19)33-16-20(29)17-10-6-4-7-11-17/h4-15H,16H2,1-3H3
InChIKeyXLOVSIYEVKEAIU-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.94
Rot. Bonds9

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

1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1076931) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1076931
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O4S/c1-30-21-14-18(15-22(31-2)23(21)32-3)24-26-27-25(28(24)19-12-8-5-9-13-19)33-16-20(29)17-10-6-4-7-11-17/h4-15H,16H2,1-3H3
InChIKeyXLOVSIYEVKEAIU-UHFFFAOYSA-N
XLogP4.94
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1076931) is 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XLOVSIYEVKEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-30-21-14-18(15-22(31-2)23(21)32-3)24-26-27-25(28(24)19-12-8-5-9-13-19)33-16-20(29)17-10-6-4-7-11-17/h4-15H,16H2,1-3H3.
What are the key properties of 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 461.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1076931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).