2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

C20H25N11OS — CID 55912047

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 55912047) has the molecular formula C20H25N11OS and a molecular weight of 467.56 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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
• PubChem CID: 55912047
• Molecular Formula: C20H25N11OS
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.20
• IUPAC Name: 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
• SMILES: CCNc1nc(NCC)n2c(SCC(=O)NCc3cccc(Cn4cncn4)c3)nnc2n1
• InChI: InChI=1S/C20H25N11OS/c1-3-22-17-26-18(23-4-2)31-19(27-17)28-29-20(31)33-11-16(32)24-9-14-6-5-7-15(8-14)10-30-13-21-12-25-30/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,32)(H2,22,23,26,27,28)
• InChIKey: RYMOMQMDZHTSFX-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (CID 55912047) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)NCc3cccc(Cn4cncn4)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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?

The InChIKey is RYMOMQMDZHTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N11OS/c1-3-22-17-26-18(23-4-2)31-19(27-17)28-29-20(31)33-11-16(32)24-9-14-6-5-7-15(8-14)10-30-13-21-12-25-30/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,24,32)(H2,22,23,26,27,28).

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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 467.56 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55912047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).