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 diperchlorate

C6H12Cl2N10O8 — CID 139170753

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 diperchlorate

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 diperchlorate (PubChem CID 139170753) has the molecular formula C6H12Cl2N10O8 and a molecular weight of 423.13 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 diperchlorate.

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 diperchlorate
• PubChem CID: 139170753
• Molecular Formula: C6H12Cl2N10O8
• Molecular Weight: 423.13 g/mol
• Exact Mass: 422.02
• 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 diperchlorate
• SMILES: Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C6H10N10.2ClHO4/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;2*2-1(3,4)5/h1-2H,9-10H2,(H4,7,8,11,12,13,14);2*(H,2,3,4,5)
• InChIKey: JSHSVZKYAVHVDZ-UHFFFAOYSA-N
• XLogP: -13.04
• TPSA: 353.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	423.13
LogP ≤ 5	-13.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 diperchlorate?

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 diperchlorate (CID 139170753) 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 diperchlorate.

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 diperchlorate?

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 diperchlorate is Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([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 diperchlorate?

The InChIKey is JSHSVZKYAVHVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N10.2ClHO4/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;2*2-1(3,4)5/h1-2H,9-10H2,(H4,7,8,11,12,13,14);2*(H,2,3,4,5).

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 diperchlorate?

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 diperchlorate has a molecular weight of 423.13 g/mol, XLogP of -13.04, 2 rotatable bonds, 6 hydrogen bond donors, and 14 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 diperchlorate is sourced from PubChem (CID 139170753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).