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

C19H19N3O4S — CID 3072103

IUPAC1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4S/c1-24-15-9-13(10-16(25-2)17(15)26-3)18-20-19(22-21-18)27-11-14(23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22)
InChIKeyISBOYNGQECBOFX-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.47
Rot. Bonds8

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

1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3072103) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3072103
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H19N3O4S/c1-24-15-9-13(10-16(25-2)17(15)26-3)18-20-19(22-21-18)27-11-14(23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22)
InChIKeyISBOYNGQECBOFX-UHFFFAOYSA-N
XLogP3.47
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3072103) is 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cc(-c2nc(SCC(=O)c3ccccc3)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ISBOYNGQECBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-24-15-9-13(10-16(25-2)17(15)26-3)18-20-19(22-21-18)27-11-14(23)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,21,22).
What are the key properties of 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3072103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).