5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride

C8H14Cl2N10 — CID 139147275

About 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride

5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride (PubChem CID 139147275) has the molecular formula C8H14Cl2N10 and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride.

Molecular Properties

• Compound Name: 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride
• PubChem CID: 139147275
• Molecular Formula: C8H14Cl2N10
• Molecular Weight: 321.18 g/mol
• Exact Mass: 320.08
• IUPAC Name: 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride
• SMILES: Nc1n[nH]c(/C=C/C=C/c2[nH]nc(N)[n+]2N)[n+]1N.[Cl-].[Cl-]
• InChI: InChI=1S/C8H12N10.2ClH/c9-7-15-13-5(17(7)11)3-1-2-4-6-14-16-8(10)18(6)12;;/h1-4H,11-12H2,(H4,9,10,13,14,15,16);2*1H
• InChIKey: WHXOIRCLTVLVFN-UHFFFAOYSA-N
• XLogP: -8.97
• TPSA: 169.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.18
LogP ≤ 5	-8.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride (CID 139147275) is 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride.

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

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

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

The InChIKey is WHXOIRCLTVLVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N10.2ClH/c9-7-15-13-5(17(7)11)3-1-2-4-6-14-16-8(10)18(6)12;;/h1-4H,11-12H2,(H4,9,10,13,14,15,16);2*1H.

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

5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride has a molecular weight of 321.18 g/mol, XLogP of -8.97, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1E,3E)-4-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)buta-1,3-dienyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dichloride is sourced from PubChem (CID 139147275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).