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

C5H8BrN3O — CID 115399962

IUPAC3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
SMILESCOc1nnc(CBr)n1C
InChIInChI=1S/C5H8BrN3O/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3
InChIKeyNWIVOVJPJUYMRW-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.72
Rot. Bonds2

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

3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole (PubChem CID 115399962) has the molecular formula C5H8BrN3O and a molecular weight of 206.04 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
PubChem CID115399962
Molecular FormulaC5H8BrN3O
Molecular Weight206.04 g/mol
Exact Mass204.99
IUPAC Name3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
SMILESCOc1nnc(CBr)n1C
InChIInChI=1S/C5H8BrN3O/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3
InChIKeyNWIVOVJPJUYMRW-UHFFFAOYSA-N
XLogP0.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.72
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)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
CID 103022926
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
CID 115399862
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
5-methoxy-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596602
3-(bromomethyl)-4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213715
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 113302559
3-(bromomethyl)-5-ethoxy-4-propan-2-yl-1,2,4-triazole
CID 115399000
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-methoxy-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole (CID 115399962) is 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole is COc1nnc(CBr)n1C.
What is the InChIKey of 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole?
The InChIKey is NWIVOVJPJUYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole has a molecular weight of 206.04 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115399962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).