3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole

C14H18BrN3O — CID 113302222

IUPAC3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
SMILESCOCC(C)Cc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C14H18BrN3O/c1-11(10-19-2)8-13-16-17-14(9-15)18(13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyONUZLXUZZSYFLY-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.99
Rot. Bonds6

About 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole

3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole (PubChem CID 113302222) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
PubChem CID113302222
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
SMILESCOCC(C)Cc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C14H18BrN3O/c1-11(10-19-2)8-13-16-17-14(9-15)18(13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyONUZLXUZZSYFLY-UHFFFAOYSA-N
XLogP2.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole (CID 113302222) is 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole is COCC(C)Cc1nnc(CBr)n1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole?
The InChIKey is ONUZLXUZZSYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11(10-19-2)8-13-16-17-14(9-15)18(13)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole has a molecular weight of 324.22 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 113302222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).