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 dichloride

C6H12Cl2N10 — CID 139147273

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 dichloride

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 dichloride (PubChem CID 139147273) has the molecular formula C6H12Cl2N10 and a molecular weight of 295.14 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 dichloride.

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 dichloride
• PubChem CID: 139147273
• Molecular Formula: C6H12Cl2N10
• Molecular Weight: 295.14 g/mol
• Exact Mass: 294.06
• 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 dichloride
• SMILES: Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.[Cl-].[Cl-]
• InChI: InChI=1S/C6H10N10.2ClH/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;;/h1-2H,9-10H2,(H4,7,8,11,12,13,14);2*1H
• InChIKey: QFIGCCNACIIMKX-UHFFFAOYSA-N
• XLogP: -9.52
• TPSA: 169.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	295.14
LogP ≤ 5	-9.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 dichloride?

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 dichloride (CID 139147273) 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 dichloride.

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 dichloride?

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

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 dichloride?

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

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 dichloride?

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 dichloride has a molecular weight of 295.14 g/mol, XLogP of -9.52, 2 rotatable bonds, 6 hydrogen bond donors, and 6 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 dichloride is sourced from PubChem (CID 139147273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).