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

C12H22BrN3O — CID 103022929

IUPAC3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOC(C)(C)Cc1nnc(CBr)n1CC(C)C
InChIInChI=1S/C12H22BrN3O/c1-9(2)8-16-10(6-12(3,4)17-5)14-15-11(16)7-13/h9H,6-8H2,1-5H3
InChIKeyJDSOKUCSVKHDMV-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.80
Rot. Bonds6

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

3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 103022929) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID103022929
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOC(C)(C)Cc1nnc(CBr)n1CC(C)C
InChIInChI=1S/C12H22BrN3O/c1-9(2)8-16-10(6-12(3,4)17-5)14-15-11(16)7-13/h9H,6-8H2,1-5H3
InChIKeyJDSOKUCSVKHDMV-UHFFFAOYSA-N
XLogP2.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.80
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-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 103022929) is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole is COC(C)(C)Cc1nnc(CBr)n1CC(C)C.
What is the InChIKey of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JDSOKUCSVKHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-9(2)8-16-10(6-12(3,4)17-5)14-15-11(16)7-13/h9H,6-8H2,1-5H3.
What are the key properties of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 304.23 g/mol, XLogP of 2.80, 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-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 103022929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).