3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole

C4H2N10O2 — CID 23250697

IUPAC3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILES[N-]=[N+]=Nc1ncn(-c2n[nH]c([N+](=O)[O-])n2)n1
InChIInChI=1S/C4H2N10O2/c5-12-8-2-6-1-13(11-2)3-7-4(10-9-3)14(15)16/h1H,(H,7,9,10)
InChIKeyVYYFEBZVLOXBBQ-UHFFFAOYSA-N
MW222.13 g/mol
LogP0.24
Rot. Bonds3

About 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole

3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (PubChem CID 23250697) has the molecular formula C4H2N10O2 and a molecular weight of 222.13 g/mol. Its IUPAC name is 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
PubChem CID23250697
Molecular FormulaC4H2N10O2
Molecular Weight222.13 g/mol
Exact Mass222.04
IUPAC Name3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILES[N-]=[N+]=Nc1ncn(-c2n[nH]c([N+](=O)[O-])n2)n1
InChIInChI=1S/C4H2N10O2/c5-12-8-2-6-1-13(11-2)3-7-4(10-9-3)14(15)16/h1H,(H,7,9,10)
InChIKeyVYYFEBZVLOXBBQ-UHFFFAOYSA-N
XLogP0.24
TPSA164.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (CID 23250697) is 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is [N-]=[N+]=Nc1ncn(-c2n[nH]c([N+](=O)[O-])n2)n1.
What is the InChIKey of 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The InChIKey is VYYFEBZVLOXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N10O2/c5-12-8-2-6-1-13(11-2)3-7-4(10-9-3)14(15)16/h1H,(H,7,9,10).
What are the key properties of 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole has a molecular weight of 222.13 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 23250697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).