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 sulfate

C6H12N10O4S — CID 139170755

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 sulfate

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 sulfate (PubChem CID 139170755) has the molecular formula C6H12N10O4S and a molecular weight of 320.30 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 sulfate.

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 sulfate
• PubChem CID: 139170755
• Molecular Formula: C6H12N10O4S
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.08
• 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 sulfate
• SMILES: Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O=S(=O)([O-])[O-]
• InChI: InChI=1S/C6H10N10.H2O4S/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;1-5(2,3)4/h1-2H,9-10H2,(H4,7,8,11,12,13,14);(H2,1,2,3,4)
• InChIKey: SNHNNYKBMLQAFI-UHFFFAOYSA-N
• XLogP: -4.87
• TPSA: 249.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.30
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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 sulfate?

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 sulfate (CID 139170755) 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 sulfate.

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 sulfate?

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 sulfate is Nc1n[nH]c(/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.O=S(=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 sulfate?

The InChIKey is SNHNNYKBMLQAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N10.H2O4S/c7-5-13-11-3(15(5)9)1-2-4-12-14-6(8)16(4)10;1-5(2,3)4/h1-2H,9-10H2,(H4,7,8,11,12,13,14);(H2,1,2,3,4).

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 sulfate?

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 sulfate has a molecular weight of 320.30 g/mol, XLogP of -4.87, 2 rotatable bonds, 6 hydrogen bond donors, and 10 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 sulfate is sourced from PubChem (CID 139170755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).