5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile

C6H2N8O3 — CID 91170964

IUPAC5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C6H2N8O3/c7-3-4-5(14(16)17)9-11-13(4)6(15)12-2-1-8-10-12/h1-2H
InChIKeyCKHSWUDUYDKZAZ-UHFFFAOYSA-N
MW234.14 g/mol
LogP-0.83
Rot. Bonds1

About 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile

5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile (PubChem CID 91170964) has the molecular formula C6H2N8O3 and a molecular weight of 234.14 g/mol. Its IUPAC name is 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile
PubChem CID91170964
Molecular FormulaC6H2N8O3
Molecular Weight234.14 g/mol
Exact Mass234.02
IUPAC Name5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile
SMILESN#Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C6H2N8O3/c7-3-4-5(14(16)17)9-11-13(4)6(15)12-2-1-8-10-12/h1-2H
InChIKeyCKHSWUDUYDKZAZ-UHFFFAOYSA-N
XLogP-0.83
TPSA145.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The IUPAC name of 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile (CID 91170964) is 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The canonical SMILES for 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile is N#Cc1c([N+](=O)[O-])nnn1C(=O)n1ccnn1.
What is the InChIKey of 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
The InChIKey is CKHSWUDUYDKZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N8O3/c7-3-4-5(14(16)17)9-11-13(4)6(15)12-2-1-8-10-12/h1-2H.
What are the key properties of 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile?
5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile has a molecular weight of 234.14 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(triazole-1-carbonyl)triazole-4-carbonitrile is sourced from PubChem (CID 91170964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).