5-nitro-1H-1,2,4-triazole

C4H4N8O4 — CID 139080324

IUPAC5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/2C2H2N4O2/c2*7-6(8)2-3-1-4-5-2/h2*1H,(H,3,4,5)
InChIKeyAUOVJYKEYXOIJD-UHFFFAOYSA-N
MW228.13 g/mol
LogP-0.57
Rot. Bonds2

About 5-nitro-1H-1,2,4-triazole

5-nitro-1H-1,2,4-triazole (PubChem CID 139080324) has the molecular formula C4H4N8O4 and a molecular weight of 228.13 g/mol. Its IUPAC name is 5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-1H-1,2,4-triazole
PubChem CID139080324
Molecular FormulaC4H4N8O4
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/2C2H2N4O2/c2*7-6(8)2-3-1-4-5-2/h2*1H,(H,3,4,5)
InChIKeyAUOVJYKEYXOIJD-UHFFFAOYSA-N
XLogP-0.57
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-nitro-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-1H-1,2,4-triazole (CID 139080324) is 5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-1H-1,2,4-triazole is O=[N+]([O-])c1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1.
What is the InChIKey of 5-nitro-1H-1,2,4-triazole?
The InChIKey is AUOVJYKEYXOIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H2N4O2/c2*7-6(8)2-3-1-4-5-2/h2*1H,(H,3,4,5).
What are the key properties of 5-nitro-1H-1,2,4-triazole?
5-nitro-1H-1,2,4-triazole has a molecular weight of 228.13 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 139080324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).