4-azido-5-nitro-2H-triazole

C2HN7O2 — CID 135042279

IUPAC4-azido-5-nitro-2H-triazole
SMILES[N-]=[N+]=Nc1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C2HN7O2/c3-7-4-1-2(9(10)11)6-8-5-1/h(H,5,6,8)
InChIKeyJMCDHGOWCQUSRI-UHFFFAOYSA-N
MW155.08 g/mol
LogP0.65
Rot. Bonds2

About 4-azido-5-nitro-2H-triazole

4-azido-5-nitro-2H-triazole (PubChem CID 135042279) has the molecular formula C2HN7O2 and a molecular weight of 155.08 g/mol. Its IUPAC name is 4-azido-5-nitro-2H-triazole.

Molecular Properties

Compound Name4-azido-5-nitro-2H-triazole
PubChem CID135042279
Molecular FormulaC2HN7O2
Molecular Weight155.08 g/mol
Exact Mass155.02
IUPAC Name4-azido-5-nitro-2H-triazole
SMILES[N-]=[N+]=Nc1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C2HN7O2/c3-7-4-1-2(9(10)11)6-8-5-1/h(H,5,6,8)
InChIKeyJMCDHGOWCQUSRI-UHFFFAOYSA-N
XLogP0.65
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.08
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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4,7-dinitro-2H-benzotriazole
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4-(3-methyloxiran-2-yl)-5-nitro-2H-triazole
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3-azido-4-diazo-5-nitropyrazole
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N-(4,6-diazido-1,3,5-triazin-2-yl)nitramide
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1-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)
CID 139177785

Frequently Asked Questions

What is the IUPAC name of 4-azido-5-nitro-2H-triazole?
The IUPAC name of 4-azido-5-nitro-2H-triazole (CID 135042279) is 4-azido-5-nitro-2H-triazole.
What is the SMILES notation for 4-azido-5-nitro-2H-triazole?
The canonical SMILES for 4-azido-5-nitro-2H-triazole is [N-]=[N+]=Nc1n[nH]nc1[N+](=O)[O-].
What is the InChIKey of 4-azido-5-nitro-2H-triazole?
The InChIKey is JMCDHGOWCQUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN7O2/c3-7-4-1-2(9(10)11)6-8-5-1/h(H,5,6,8).
What are the key properties of 4-azido-5-nitro-2H-triazole?
4-azido-5-nitro-2H-triazole has a molecular weight of 155.08 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-nitro-2H-triazole is sourced from PubChem (CID 135042279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).