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

C9H16BrN3O — CID 103022927

IUPAC3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
SMILESCOC(C)(C)Cc1nnc(CBr)n1C
InChIInChI=1S/C9H16BrN3O/c1-9(2,14-4)5-7-11-12-8(6-10)13(7)3/h5-6H2,1-4H3
InChIKeyHOFOVTGFYJOBCB-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.68
Rot. Bonds4

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

3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole (PubChem CID 103022927) has the molecular formula C9H16BrN3O and a molecular weight of 262.15 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
PubChem CID103022927
Molecular FormulaC9H16BrN3O
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC Name3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
SMILESCOC(C)(C)Cc1nnc(CBr)n1C
InChIInChI=1S/C9H16BrN3O/c1-9(2,14-4)5-7-11-12-8(6-10)13(7)3/h5-6H2,1-4H3
InChIKeyHOFOVTGFYJOBCB-UHFFFAOYSA-N
XLogP1.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.68
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
[4-tert-butyl-5-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103022869
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-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
7-chloro-3-(2-methoxy-2-methylpropyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 103020834
3-(bromomethyl)-5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115399838
[2-(2-methoxy-2-methylpropyl)-1-methylbenzimidazol-4-yl]methanamine
CID 103022652
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 113302559
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole (CID 103022927) is 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole is COC(C)(C)Cc1nnc(CBr)n1C.
What is the InChIKey of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole?
The InChIKey is HOFOVTGFYJOBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O/c1-9(2,14-4)5-7-11-12-8(6-10)13(7)3/h5-6H2,1-4H3.
What are the key properties of 3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole has a molecular weight of 262.15 g/mol, XLogP of 1.68, 4 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-methyl-1,2,4-triazole is sourced from PubChem (CID 103022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).