4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole

C9H9BrN4O3 — CID 62394779

IUPAC4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C9H9BrN4O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6H2
InChIKeyXIOLFALPZWYWKS-UHFFFAOYSA-N
MW301.10 g/mol
LogP1.76
Rot. Bonds5

About 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole

4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole (PubChem CID 62394779) has the molecular formula C9H9BrN4O3 and a molecular weight of 301.10 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
PubChem CID62394779
Molecular FormulaC9H9BrN4O3
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Name4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C9H9BrN4O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6H2
InChIKeyXIOLFALPZWYWKS-UHFFFAOYSA-N
XLogP1.76
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole (CID 62394779) is 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole is O=[N+]([O-])c1ccc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole?
The InChIKey is XIOLFALPZWYWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6H2.
What are the key properties of 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole?
4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole has a molecular weight of 301.10 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole is sourced from PubChem (CID 62394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).