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

C25H23N3O4S — CID 991138

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-30-20-12-9-17(10-13-20)21(29)16-33-25-27-26-24(28(25)19-7-5-4-6-8-19)18-11-14-22(31-2)23(15-18)32-3/h4-15H,16H2,1-3H3
InChIKeyNWDDNFJSDKPSHI-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.94
Rot. Bonds9

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 991138) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID991138
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-30-20-12-9-17(10-13-20)21(29)16-33-25-27-26-24(28(25)19-7-5-4-6-8-19)18-11-14-22(31-2)23(15-18)32-3/h4-15H,16H2,1-3H3
InChIKeyNWDDNFJSDKPSHI-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 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 991138) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is NWDDNFJSDKPSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-30-20-12-9-17(10-13-20)21(29)16-33-25-27-26-24(28(25)19-7-5-4-6-8-19)18-11-14-22(31-2)23(15-18)32-3/h4-15H,16H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)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 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 991138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).