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

C10H2F2N16O10 — CID 146048399

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

bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene (PubChem CID 146048399) has the molecular formula C10H2F2N16O10 and a molecular weight of 544.22 g/mol. Its IUPAC name is bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene.

Molecular Properties

• Compound Name: bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene
• PubChem CID: 146048399
• Molecular Formula: C10H2F2N16O10
• Molecular Weight: 544.22 g/mol
• Exact Mass: 544.01
• IUPAC Name: bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene
• SMILES: O=[N+]([O-])C(F)(c1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(C(F)([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)[N+](=O)[O-]
• InChI: InChI=1S/C10H2F2N16O10/c11-9(25(29)30,26(31)32)7-13-3(15-19-7)1-5(23-37-21-1)17-18-6-2(22-38-24-6)4-14-8(20-16-4)10(12,27(33)34)28(35)36/h(H,13,15,19)(H,14,16,20)/b18-17+
• InChIKey: CCFBWIAUHNAKFI-ISLYRVAYSA-N
• XLogP: -0.30
• TPSA: 358.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.22
LogP ≤ 5	-0.30
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene (CID 146048399) is bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene.

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

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

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

The InChIKey is CCFBWIAUHNAKFI-ISLYRVAYSA-N. The full InChI is InChI=1S/C10H2F2N16O10/c11-9(25(29)30,26(31)32)7-13-3(15-19-7)1-5(23-37-21-1)17-18-6-2(22-38-24-6)4-14-8(20-16-4)10(12,27(33)34)28(35)36/h(H,13,15,19)(H,14,16,20)/b18-17+.

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

bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene has a molecular weight of 544.22 g/mol, XLogP of -0.30, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[5-[fluoro(dinitro)methyl]-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]diazene is sourced from PubChem (CID 146048399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).