4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

C9H11BrN6O2 — CID 44582507

IUPAC4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CBr)nn1
InChIInChI=1S/C9H11BrN6O2/c1-7-11-5-9(16(17)18)15(7)3-2-14-6-8(4-10)12-13-14/h5-6H,2-4H2,1H3
InChIKeyQWYLBRIDFLVZET-UHFFFAOYSA-N
MW315.13 g/mol
LogP1.29
Rot. Bonds5

About 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (PubChem CID 44582507) has the molecular formula C9H11BrN6O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
PubChem CID44582507
Molecular FormulaC9H11BrN6O2
Molecular Weight315.13 g/mol
Exact Mass314.01
IUPAC Name4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CBr)nn1
InChIInChI=1S/C9H11BrN6O2/c1-7-11-5-9(16(17)18)15(7)3-2-14-6-8(4-10)12-13-14/h5-6H,2-4H2,1H3
InChIKeyQWYLBRIDFLVZET-UHFFFAOYSA-N
XLogP1.29
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (CID 44582507) is 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is Cc1ncc([N+](=O)[O-])n1CCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The InChIKey is QWYLBRIDFLVZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O2/c1-7-11-5-9(16(17)18)15(7)3-2-14-6-8(4-10)12-13-14/h5-6H,2-4H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole has a molecular weight of 315.13 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is sourced from PubChem (CID 44582507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).