3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole

C8H14BrN3O — CID 103022926

IUPAC3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
SMILESCOC(C)(C)c1nnc(CBr)n1C
InChIInChI=1S/C8H14BrN3O/c1-8(2,13-4)7-11-10-6(5-9)12(7)3/h5H2,1-4H3
InChIKeyUSJAQUXJQYQUAD-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.59
Rot. Bonds3

About 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole

3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 103022926) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID103022926
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
SMILESCOC(C)(C)c1nnc(CBr)n1C
InChIInChI=1S/C8H14BrN3O/c1-8(2,13-4)7-11-10-6(5-9)12(7)3/h5H2,1-4H3
InChIKeyUSJAQUXJQYQUAD-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
CID 115399862
3-(bromomethyl)-4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213715
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 113302559
3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 115399324
5-(2-methoxypropan-2-yl)-1,2,4-triazole-3,4-diamine
CID 103019724
3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
CID 126982001
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole (CID 103022926) is 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole is COC(C)(C)c1nnc(CBr)n1C.
What is the InChIKey of 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is USJAQUXJQYQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-8(2,13-4)7-11-10-6(5-9)12(7)3/h5H2,1-4H3.
What are the key properties of 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 248.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 103022926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).