3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)

C₇₇H₇₂N₅₈O₈ — CID 158878390

About 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)

3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione) (PubChem CID 158878390) has the molecular formula C₇₇H₇₂N₅₈O₈ and a molecular weight of 1937.82 g/mol. Its IUPAC name is 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione).

Molecular Properties

• Compound Name: 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)
• PubChem CID: 158878390
• Molecular Formula: C₇₇H₇₂N₅₈O₈
• Molecular Weight: 1937.82 g/mol
• Exact Mass: 1936.70
• IUPAC Name: 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)
• SMILES: Cc1nc(/N=N/c2c(C)nn(-c3cncc(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3ncc[nH]c3=O)c2N)n(-c2ccccn2)n1
• InChI: InChI=1S/2C16H15N11O.3C15H14N12O2/c1-9-14(15(17)26(24-9)12-7-18-8-13(28)21-12)22-23-16-20-10(2)25-27(16)11-5-3-4-6-19-11;1-9-12(13(17)27(24-9)14-15(28)20-8-7-19-14)22-23-16-21-10(2)25-26(16)11-5-3-4-6-18-11;3*1-7-10(11(16)27(24-7)12-19-14(28)21-15(29)20-12)22-23-13-18-8(2)25-26(13)9-5-3-4-6-17-9/h3-8H,17H2,1-2H3,(H,21,28);3-8H,17H2,1-2H3,(H,20,28);3*3-6H,16H2,1-2H3,(H2,19,20,21,28,29)/b5*23-22+
• InChIKey: JCSOEUGLGKESPI-NTTLOHLHSA-N
• XLogP: 3.79
• TPSA: 888.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 58
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.82
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)?

The IUPAC name of 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione) (CID 158878390) is 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione).

What is the SMILES notation for 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)?

The canonical SMILES for 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione) is Cc1nc(/N=N/c2c(C)nn(-c3cncc(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3nc(=O)[nH]c(=O)[nH]3)c2N)n(-c2ccccn2)n1.Cc1nc(/N=N/c2c(C)nn(-c3ncc[nH]c3=O)c2N)n(-c2ccccn2)n1.

What is the InChIKey of 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)?

The InChIKey is JCSOEUGLGKESPI-NTTLOHLHSA-N. The full InChI is InChI=1S/2C16H15N11O.3C15H14N12O2/c1-9-14(15(17)26(24-9)12-7-18-8-13(28)21-12)22-23-16-20-10(2)25-27(16)11-5-3-4-6-19-11;1-9-12(13(17)27(24-9)14-15(28)20-8-7-19-14)22-23-16-21-10(2)25-26(16)11-5-3-4-6-18-11;3*1-7-10(11(16)27(24-7)12-19-14(28)21-15(29)20-12)22-23-13-18-8(2)25-26(13)9-5-3-4-6-17-9/h3-8H,17H2,1-2H3,(H,21,28);3-8H,17H2,1-2H3,(H,20,28);3*3-6H,16H2,1-2H3,(H2,19,20,21,28,29)/b5*23-22+.

What are the key properties of 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione)?

3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione) has a molecular weight of 1937.82 g/mol, XLogP of 3.79, 20 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-pyrazin-2-one;tris(6-[5-amino-3-methyl-4-[(5-methyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-1-yl]-1H-1,3,5-triazine-2,4-dione) is sourced from PubChem (CID 158878390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158878390 — identifiers, structure, computed properties (public domain)

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