1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H23N3O2S — CID 155524833

About 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 155524833) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 155524833
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: COc1cc(C(C)C)c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1C
• InChI: InChI=1S/C21H23N3O2S/c1-13(2)16-11-19(26-4)14(3)10-17(16)18(25)12-27-21-22-20(23-24-21)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3,(H,22,23,24)
• InChIKey: ORIUGWPRILVRPA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 155524833) is 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1cc(C(C)C)c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1C.

What is the InChIKey of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is ORIUGWPRILVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13(2)16-11-19(26-4)14(3)10-17(16)18(25)12-27-21-22-20(23-24-21)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3,(H,22,23,24).

What are the key properties of 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 381.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 155524833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).