[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C7H2F5N7O3 — CID 87804862

About [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804862) has the molecular formula C7H2F5N7O3 and a molecular weight of 327.13 g/mol. Its IUPAC name is [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 87804862
• Molecular Formula: C7H2F5N7O3
• Molecular Weight: 327.13 g/mol
• Exact Mass: 327.01
• IUPAC Name: [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: O=C(n1cncn1)n1nc([N+](=O)[O-])nc1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C7H2F5N7O3/c8-6(9,7(10,11)12)3-15-4(19(21)22)16-18(3)5(20)17-2-13-1-14-17/h1-2H
• InChIKey: QVVSBWWJZHBGAW-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 121.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.13
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804862) is [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc([N+](=O)[O-])nc1C(F)(F)C(F)(F)F.

What is the InChIKey of [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is QVVSBWWJZHBGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F5N7O3/c8-6(9,7(10,11)12)3-15-4(19(21)22)16-18(3)5(20)17-2-13-1-14-17/h1-2H.

What are the key properties of [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?

[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 327.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).