5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole

C5H5BrN4O2 — CID 9420395

IUPAC5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C5H5BrN4O2/c1-2-3-9-4(6)7-5(8-9)10(11)12/h2H,1,3H2
InChIKeyRXHICVKBZQOSLB-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.13
Rot. Bonds3

About 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole

5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole (PubChem CID 9420395) has the molecular formula C5H5BrN4O2 and a molecular weight of 233.02 g/mol. Its IUPAC name is 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole
PubChem CID9420395
Molecular FormulaC5H5BrN4O2
Molecular Weight233.02 g/mol
Exact Mass231.96
IUPAC Name5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C5H5BrN4O2/c1-2-3-9-4(6)7-5(8-9)10(11)12/h2H,1,3H2
InChIKeyRXHICVKBZQOSLB-UHFFFAOYSA-N
XLogP1.13
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole (CID 9420395) is 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole is C=CCn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole?
The InChIKey is RXHICVKBZQOSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN4O2/c1-2-3-9-4(6)7-5(8-9)10(11)12/h2H,1,3H2.
What are the key properties of 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole?
5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole has a molecular weight of 233.02 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 9420395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).