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

C13H22BrN3 — CID 115399467

IUPAC3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCC1CCCCC1
InChIInChI=1S/C13H22BrN3/c1-2-17-12(15-16-13(17)10-14)9-8-11-6-4-3-5-7-11/h11H,2-10H2,1H3
InChIKeyYCGDDRBWOQWGAU-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.71
Rot. Bonds5

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

3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole (PubChem CID 115399467) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
PubChem CID115399467
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCC1CCCCC1
InChIInChI=1S/C13H22BrN3/c1-2-17-12(15-16-13(17)10-14)9-8-11-6-4-3-5-7-11/h11H,2-10H2,1H3
InChIKeyYCGDDRBWOQWGAU-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 115399581
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
[5-(2-cyclopentylethyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593700
methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17303381
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
CID 121340222
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(2-cyclohexylethyl)-4-propyl-1,2,4-triazole
CID 115395107
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
[5-(2-cyclopentylethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395987
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole (CID 115399467) is 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole is CCn1c(CBr)nnc1CCC1CCCCC1.
What is the InChIKey of 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole?
The InChIKey is YCGDDRBWOQWGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-2-17-12(15-16-13(17)10-14)9-8-11-6-4-3-5-7-11/h11H,2-10H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole has a molecular weight of 300.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 115399467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).