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

C11H20BrN3O — CID 103022925

IUPAC3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C11H20BrN3O/c1-5-6-15-9(7-11(2,3)16-4)13-14-10(15)8-12/h5-8H2,1-4H3
InChIKeyWHOLPISFAILOJH-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.55
Rot. Bonds6

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

3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole (PubChem CID 103022925) has the molecular formula C11H20BrN3O and a molecular weight of 290.21 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
PubChem CID103022925
Molecular FormulaC11H20BrN3O
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C11H20BrN3O/c1-5-6-15-9(7-11(2,3)16-4)13-14-10(15)8-12/h5-8H2,1-4H3
InChIKeyWHOLPISFAILOJH-UHFFFAOYSA-N
XLogP2.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.55
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-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole (CID 103022925) is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1CC(C)(C)OC.
What is the InChIKey of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
The InChIKey is WHOLPISFAILOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-5-6-15-9(7-11(2,3)16-4)13-14-10(15)8-12/h5-8H2,1-4H3.
What are the key properties of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole has a molecular weight of 290.21 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 103022925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).