1-nitrotriazole

C2H2N4O2 — CID 15311935

IUPAC1-nitrotriazole
SMILESO=[N+]([O-])n1ccnn1
InChIInChI=1S/C2H2N4O2/c7-6(8)5-2-1-3-4-5/h1-2H
InChIKeyFRXWSJKQUOUMOH-UHFFFAOYSA-N
MW114.06 g/mol
LogP-0.68
Rot. Bonds1

About 1-nitrotriazole

1-nitrotriazole (PubChem CID 15311935) has the molecular formula C2H2N4O2 and a molecular weight of 114.06 g/mol. Its IUPAC name is 1-nitrotriazole.

Molecular Properties

Compound Name1-nitrotriazole
PubChem CID15311935
Molecular FormulaC2H2N4O2
Molecular Weight114.06 g/mol
Exact Mass114.02
IUPAC Name1-nitrotriazole
SMILESO=[N+]([O-])n1ccnn1
InChIInChI=1S/C2H2N4O2/c7-6(8)5-2-1-3-4-5/h1-2H
InChIKeyFRXWSJKQUOUMOH-UHFFFAOYSA-N
XLogP-0.68
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-nitrotriazole?
The IUPAC name of 1-nitrotriazole (CID 15311935) is 1-nitrotriazole.
What is the SMILES notation for 1-nitrotriazole?
The canonical SMILES for 1-nitrotriazole is O=[N+]([O-])n1ccnn1.
What is the InChIKey of 1-nitrotriazole?
The InChIKey is FRXWSJKQUOUMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O2/c7-6(8)5-2-1-3-4-5/h1-2H.
What are the key properties of 1-nitrotriazole?
1-nitrotriazole has a molecular weight of 114.06 g/mol, XLogP of -0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrotriazole is sourced from PubChem (CID 15311935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).