2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C18H23N7O3S — CID 18575195

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 18575195) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• PubChem CID: 18575195
• Molecular Formula: C18H23N7O3S
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.16
• IUPAC Name: 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• SMILES: CCNc1nc(NCC)n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2n1
• InChI: InChI=1S/C18H23N7O3S/c1-5-19-15-21-16(20-6-2)25-17(22-15)23-24-18(25)29-10-12(26)11-7-8-13(27-3)14(9-11)28-4/h7-9H,5-6,10H2,1-4H3,(H2,19,20,21,22,23)
• InChIKey: ZXKKLOQAJWZIQA-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 18575195) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

What is the SMILES notation for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is CCNc1nc(NCC)n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2n1.

What is the InChIKey of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The InChIKey is ZXKKLOQAJWZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-5-19-15-21-16(20-6-2)25-17(22-15)23-24-18(25)29-10-12(26)11-7-8-13(27-3)14(9-11)28-4/h7-9H,5-6,10H2,1-4H3,(H2,19,20,21,22,23).

What are the key properties of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 417.50 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 18575195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).