1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C22H22N4O3S — CID 46574195

About 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 46574195) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
• PubChem CID: 46574195
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
• SMILES: CCCn1c2ccccc2c2nnc(SCC(=O)c3cc(OC)ccc3OC)nc21
• InChI: InChI=1S/C22H22N4O3S/c1-4-11-26-17-8-6-5-7-15(17)20-21(26)23-22(25-24-20)30-13-18(27)16-12-14(28-2)9-10-19(16)29-3/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: ZUVBDMUUKRMKTQ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 46574195) is 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is CCCn1c2ccccc2c2nnc(SCC(=O)c3cc(OC)ccc3OC)nc21.

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

The InChIKey is ZUVBDMUUKRMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-11-26-17-8-6-5-7-15(17)20-21(26)23-22(25-24-20)30-13-18(27)16-12-14(28-2)9-10-19(16)29-3/h5-10,12H,4,11,13H2,1-3H3.

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

1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 46574195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).