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

C11H20BrN3O2 — CID 103022915

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C11H20BrN3O2/c1-11(2,17-4)7-9-13-14-10(8-12)15(9)5-6-16-3/h5-8H2,1-4H3
InChIKeySDJGOBJQMMHXJE-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.79
Rot. Bonds7

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

3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole (PubChem CID 103022915) has the molecular formula C11H20BrN3O2 and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
PubChem CID103022915
Molecular FormulaC11H20BrN3O2
Molecular Weight306.20 g/mol
Exact Mass305.07
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1CC(C)(C)OC
InChIInChI=1S/C11H20BrN3O2/c1-11(2,17-4)7-9-13-14-10(8-12)15(9)5-6-16-3/h5-8H2,1-4H3
InChIKeySDJGOBJQMMHXJE-UHFFFAOYSA-N
XLogP1.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole (CID 103022915) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole is COCCn1c(CBr)nnc1CC(C)(C)OC.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
The InChIKey is SDJGOBJQMMHXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2/c1-11(2,17-4)7-9-13-14-10(8-12)15(9)5-6-16-3/h5-8H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole has a molecular weight of 306.20 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-methoxy-2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 103022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).