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

C2H5N5O2 — CID 172751098

IUPACazane;5-nitro-1H-1,2,4-triazole
SMILESN.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C2H2N4O2.H3N/c7-6(8)2-3-1-4-5-2;/h1H,(H,3,4,5);1H3
InChIKeyKJPQFMQFUIIISF-UHFFFAOYSA-N
MW131.10 g/mol
LogP-0.13
Rot. Bonds1

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

azane;5-nitro-1H-1,2,4-triazole (PubChem CID 172751098) has the molecular formula C2H5N5O2 and a molecular weight of 131.10 g/mol. Its IUPAC name is azane;5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Nameazane;5-nitro-1H-1,2,4-triazole
PubChem CID172751098
Molecular FormulaC2H5N5O2
Molecular Weight131.10 g/mol
Exact Mass131.04
IUPAC Nameazane;5-nitro-1H-1,2,4-triazole
SMILESN.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C2H2N4O2.H3N/c7-6(8)2-3-1-4-5-2;/h1H,(H,3,4,5);1H3
InChIKeyKJPQFMQFUIIISF-UHFFFAOYSA-N
XLogP-0.13
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.10
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 azane;5-nitro-1H-1,2,4-triazole?
The IUPAC name of azane;5-nitro-1H-1,2,4-triazole (CID 172751098) is azane;5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for azane;5-nitro-1H-1,2,4-triazole?
The canonical SMILES for azane;5-nitro-1H-1,2,4-triazole is N.O=[N+]([O-])c1ncn[nH]1.
What is the InChIKey of azane;5-nitro-1H-1,2,4-triazole?
The InChIKey is KJPQFMQFUIIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2.H3N/c7-6(8)2-3-1-4-5-2;/h1H,(H,3,4,5);1H3.
What are the key properties of azane;5-nitro-1H-1,2,4-triazole?
azane;5-nitro-1H-1,2,4-triazole has a molecular weight of 131.10 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 172751098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).