5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine

C4H3N9O5 — CID 171979536

IUPAC5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
SMILESNn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O
InChIInChI=1S/C4H3N9O5/c5-10-1(6-3(8-10)12(15)16)2-7-4(13(17)18)9-11(2)14/h14H,5H2
InChIKeyFFECAXFKBYDZJF-UHFFFAOYSA-N
MW257.13 g/mol
LogP-1.70
Rot. Bonds3

About 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine

5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine (PubChem CID 171979536) has the molecular formula C4H3N9O5 and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine.

Molecular Properties

Compound Name5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
PubChem CID171979536
Molecular FormulaC4H3N9O5
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine
SMILESNn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O
InChIInChI=1S/C4H3N9O5/c5-10-1(6-3(8-10)12(15)16)2-7-4(13(17)18)9-11(2)14/h14H,5H2
InChIKeyFFECAXFKBYDZJF-UHFFFAOYSA-N
XLogP-1.70
TPSA193.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.13
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The IUPAC name of 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine (CID 171979536) is 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine.
What is the SMILES notation for 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The canonical SMILES for 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine is Nn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1O.
What is the InChIKey of 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
The InChIKey is FFECAXFKBYDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N9O5/c5-10-1(6-3(8-10)12(15)16)2-7-4(13(17)18)9-11(2)14/h14H,5H2.
What are the key properties of 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine?
5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine has a molecular weight of 257.13 g/mol, XLogP of -1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-amine is sourced from PubChem (CID 171979536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).