4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole

C5H2N8O6 — CID 136798502

IUPAC4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole
SMILESO=[N+]([O-])c1n[nH]nc1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H2N8O6/c14-11(15)3-1(4(8-7-3)12(16)17)2-5(13(18)19)9-10-6-2/h(H,7,8)(H,6,9,10)
InChIKeyBCPOERQJEPLUOF-UHFFFAOYSA-N
MW270.12 g/mol
LogP-0.08
Rot. Bonds4

About 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole

4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole (PubChem CID 136798502) has the molecular formula C5H2N8O6 and a molecular weight of 270.12 g/mol. Its IUPAC name is 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole.

Molecular Properties

Compound Name4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole
PubChem CID136798502
Molecular FormulaC5H2N8O6
Molecular Weight270.12 g/mol
Exact Mass270.01
IUPAC Name4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole
SMILESO=[N+]([O-])c1n[nH]nc1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H2N8O6/c14-11(15)3-1(4(8-7-3)12(16)17)2-5(13(18)19)9-10-6-2/h(H,7,8)(H,6,9,10)
InChIKeyBCPOERQJEPLUOF-UHFFFAOYSA-N
XLogP-0.08
TPSA199.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole?
The IUPAC name of 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole (CID 136798502) is 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole.
What is the SMILES notation for 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole?
The canonical SMILES for 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole is O=[N+]([O-])c1n[nH]nc1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole?
The InChIKey is BCPOERQJEPLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N8O6/c14-11(15)3-1(4(8-7-3)12(16)17)2-5(13(18)19)9-10-6-2/h(H,7,8)(H,6,9,10).
What are the key properties of 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole?
4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole has a molecular weight of 270.12 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole is sourced from PubChem (CID 136798502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).