2-ethenyl-4-nitrotriazole

C4H4N4O2 — CID 23279534

IUPAC2-ethenyl-4-nitrotriazole
SMILESC=Cn1ncc([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O2/c1-2-7-5-3-4(6-7)8(9)10/h2-3H,1H2
InChIKeyCQEKBIUMKCPDEC-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.29
Rot. Bonds2

About 2-ethenyl-4-nitrotriazole

2-ethenyl-4-nitrotriazole (PubChem CID 23279534) has the molecular formula C4H4N4O2 and a molecular weight of 140.10 g/mol. Its IUPAC name is 2-ethenyl-4-nitrotriazole.

Molecular Properties

Compound Name2-ethenyl-4-nitrotriazole
PubChem CID23279534
Molecular FormulaC4H4N4O2
Molecular Weight140.10 g/mol
Exact Mass140.03
IUPAC Name2-ethenyl-4-nitrotriazole
SMILESC=Cn1ncc([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O2/c1-2-7-5-3-4(6-7)8(9)10/h2-3H,1H2
InChIKeyCQEKBIUMKCPDEC-UHFFFAOYSA-N
XLogP0.29
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-ethenyl-4-nitrotriazole?
The IUPAC name of 2-ethenyl-4-nitrotriazole (CID 23279534) is 2-ethenyl-4-nitrotriazole.
What is the SMILES notation for 2-ethenyl-4-nitrotriazole?
The canonical SMILES for 2-ethenyl-4-nitrotriazole is C=Cn1ncc([N+](=O)[O-])n1.
What is the InChIKey of 2-ethenyl-4-nitrotriazole?
The InChIKey is CQEKBIUMKCPDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O2/c1-2-7-5-3-4(6-7)8(9)10/h2-3H,1H2.
What are the key properties of 2-ethenyl-4-nitrotriazole?
2-ethenyl-4-nitrotriazole has a molecular weight of 140.10 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-nitrotriazole is sourced from PubChem (CID 23279534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).