5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate

C6H12N12O6 — CID 139170757

About 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate

5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate (PubChem CID 139170757) has the molecular formula C6H12N12O6 and a molecular weight of 348.24 g/mol. Its IUPAC name is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate.

Molecular Properties

• Compound Name: 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate
• PubChem CID: 139170757
• Molecular Formula: C6H12N12O6
• Molecular Weight: 348.24 g/mol
• Exact Mass: 348.10
• IUPAC Name: 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate
• SMILES: Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
• InChI: InChI=1S/C6H10N10.2NO3/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;2*2-1(3)4/h1-2H,9-10H2,(H4,7,8,11,12,13,14);;/q;2*-1/p+2
• InChIKey: WUMJEXZWLLDPSA-UHFFFAOYSA-P
• XLogP: -4.01
• TPSA: 301.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	348.24
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate?

The IUPAC name of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate (CID 139170757) is 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate.

What is the SMILES notation for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate?

The canonical SMILES for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate is Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].

What is the InChIKey of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate?

The InChIKey is WUMJEXZWLLDPSA-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H10N10.2NO3/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;2*2-1(3)4/h1-2H,9-10H2,(H4,7,8,11,12,13,14);;/q;2*-1/p+2.

What are the key properties of 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate?

5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate has a molecular weight of 348.24 g/mol, XLogP of -4.01, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate is sourced from PubChem (CID 139170757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).