2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide

C19H23N11OS — CID 55856817

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide (PubChem CID 55856817) has the molecular formula C19H23N11OS and a molecular weight of 453.54 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-[(6-imidazol-1-yl-3-pyridinyl)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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
• PubChem CID: 55856817
• Molecular Formula: C19H23N11OS
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.18
• IUPAC Name: 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
• SMILES: CCNc1nc(NCC)n2c(SCC(=O)NCc3ccc(-n4ccnc4)nc3)nnc2n1
• InChI: InChI=1S/C19H23N11OS/c1-3-21-16-25-17(22-4-2)30-18(26-16)27-28-19(30)32-11-15(31)24-10-13-5-6-14(23-9-13)29-8-7-20-12-29/h5-9,12H,3-4,10-11H2,1-2H3,(H,24,31)(H2,21,22,25,26,27)
• InChIKey: GQQUBKUGGLKCCA-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 139.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	1.37
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-[(6-imidazol-1-yl-3-pyridinyl)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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide (CID 55856817) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)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-[(6-imidazol-1-yl-3-pyridinyl)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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide is CCNc1nc(NCC)n2c(SCC(=O)NCc3ccc(-n4ccnc4)nc3)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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide?

The InChIKey is GQQUBKUGGLKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N11OS/c1-3-21-16-25-17(22-4-2)30-18(26-16)27-28-19(30)32-11-15(31)24-10-13-5-6-14(23-9-13)29-8-7-20-12-29/h5-9,12H,3-4,10-11H2,1-2H3,(H,24,31)(H2,21,22,25,26,27).

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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide?

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 1.37, 10 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-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55856817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).