bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene

C10H4N16O10 — CID 139174896

About bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene

bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene (PubChem CID 139174896) has the molecular formula C10H4N16O10 and a molecular weight of 508.24 g/mol. Its IUPAC name is bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene.

Molecular Properties

• Compound Name: bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene
• PubChem CID: 139174896
• Molecular Formula: C10H4N16O10
• Molecular Weight: 508.24 g/mol
• Exact Mass: 508.03
• IUPAC Name: bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene
• SMILES: O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-]
• InChI: InChI=1S/C10H4N16O10/c27-23(28)9(24(29)30)7-11-3(13-17-7)1-5(21-35-19-1)15-16-6-2(20-36-22-6)4-12-8(18-14-4)10(25(31)32)26(33)34/h9-10H,(H,11,13,17)(H,12,14,18)/b16-15+
• InChIKey: LZXKRUPHGCIZOF-FOCLMDBBSA-N
• XLogP: -0.46
• TPSA: 358.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.24
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene?

The IUPAC name of bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene (CID 139174896) is bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene.

What is the SMILES notation for bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene?

The canonical SMILES for bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene is O=[N+]([O-])C(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-].

What is the InChIKey of bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene?

The InChIKey is LZXKRUPHGCIZOF-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H4N16O10/c27-23(28)9(24(29)30)7-11-3(13-17-7)1-5(21-35-19-1)15-16-6-2(20-36-22-6)4-12-8(18-14-4)10(25(31)32)26(33)34/h9-10H,(H,11,13,17)(H,12,14,18)/b16-15+.

What are the key properties of bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene?

bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene has a molecular weight of 508.24 g/mol, XLogP of -0.46, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene is sourced from PubChem (CID 139174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).