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

C9H16BrN3O — CID 103022922

IUPAC3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C(C)(C)OC
InChIInChI=1S/C9H16BrN3O/c1-5-13-7(6-10)11-12-8(13)9(2,3)14-4/h5-6H2,1-4H3
InChIKeyFWNLDWLOMMOBOF-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.07
Rot. Bonds4

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

3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole (PubChem CID 103022922) has the molecular formula C9H16BrN3O and a molecular weight of 262.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
PubChem CID103022922
Molecular FormulaC9H16BrN3O
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC Name3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C(C)(C)OC
InChIInChI=1S/C9H16BrN3O/c1-5-13-7(6-10)11-12-8(13)9(2,3)14-4/h5-6H2,1-4H3
InChIKeyFWNLDWLOMMOBOF-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 115399324
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593472
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(1-adamantylmethyl)-5-(bromomethyl)-4-ethyl-1,2,4-triazole
CID 115399504

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole (CID 103022922) is 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole is CCn1c(CBr)nnc1C(C)(C)OC.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
The InChIKey is FWNLDWLOMMOBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O/c1-5-13-7(6-10)11-12-8(13)9(2,3)14-4/h5-6H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole has a molecular weight of 262.15 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 103022922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).