1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

C26H22N4O2S — CID 42805988

About 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (PubChem CID 42805988) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
• PubChem CID: 42805988
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
• SMILES: COc1cccc(C(=O)CSc2nnc3c4ccccc4n(Cc4cccc(C)c4)c3n2)c1
• InChI: InChI=1S/C26H22N4O2S/c1-17-7-5-8-18(13-17)15-30-22-12-4-3-11-21(22)24-25(30)27-26(29-28-24)33-16-23(31)19-9-6-10-20(14-19)32-2/h3-14H,15-16H2,1-2H3
• InChIKey: MOOUBDMRCOKSKH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (CID 42805988) is 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is COc1cccc(C(=O)CSc2nnc3c4ccccc4n(Cc4cccc(C)c4)c3n2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?

The InChIKey is MOOUBDMRCOKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-17-7-5-8-18(13-17)15-30-22-12-4-3-11-21(22)24-25(30)27-26(29-28-24)33-16-23(31)19-9-6-10-20(14-19)32-2/h3-14H,15-16H2,1-2H3.

What are the key properties of 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?

1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone has a molecular weight of 454.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42805988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).