3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine

C4H3N7O2 — CID 3671572

IUPAC3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine
SMILESNc1c([N+](=O)[O-])nnc2ncnn12
InChIInChI=1S/C4H3N7O2/c5-2-3(11(12)13)8-9-4-6-1-7-10(2)4/h1H,5H2
InChIKeyWGXPJGBTFVCERK-UHFFFAOYSA-N
MW181.12 g/mol
LogP-0.99
Rot. Bonds1

About 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine

3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine (PubChem CID 3671572) has the molecular formula C4H3N7O2 and a molecular weight of 181.12 g/mol. Its IUPAC name is 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine
PubChem CID3671572
Molecular FormulaC4H3N7O2
Molecular Weight181.12 g/mol
Exact Mass181.03
IUPAC Name3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine
SMILESNc1c([N+](=O)[O-])nnc2ncnn12
InChIInChI=1S/C4H3N7O2/c5-2-3(11(12)13)8-9-4-6-1-7-10(2)4/h1H,5H2
InChIKeyWGXPJGBTFVCERK-UHFFFAOYSA-N
XLogP-0.99
TPSA125.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.12
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
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 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine?
The IUPAC name of 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine (CID 3671572) is 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine.
What is the SMILES notation for 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine?
The canonical SMILES for 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine is Nc1c([N+](=O)[O-])nnc2ncnn12.
What is the InChIKey of 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine?
The InChIKey is WGXPJGBTFVCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N7O2/c5-2-3(11(12)13)8-9-4-6-1-7-10(2)4/h1H,5H2.
What are the key properties of 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine?
3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine has a molecular weight of 181.12 g/mol, XLogP of -0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine is sourced from PubChem (CID 3671572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).