5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole

C11H20BrN3 — CID 83141414

IUPAC5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CBr)C(C)(C)C
InChIInChI=1S/C11H20BrN3/c1-5-15-10(13-8-14-15)6-9(7-12)11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeySGVQCBONESBEBL-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.90
Rot. Bonds4

About 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole

5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole (PubChem CID 83141414) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
PubChem CID83141414
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CBr)C(C)(C)C
InChIInChI=1S/C11H20BrN3/c1-5-15-10(13-8-14-15)6-9(7-12)11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeySGVQCBONESBEBL-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.90
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

5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
CID 83142306
3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 83138306
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
3-ethoxy-N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4-dimethylpentan-2-amine
CID 116725841
[3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4-dimethylpentan-2-yl]hydrazine
CID 105273812
1-(4-tert-butylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002222
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312559
3-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methoxypentan-2-ol
CID 116752758
3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-N-propylbutan-1-amine
CID 83139699
[1-(2-ethyl-1,2,4-triazol-3-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 105318623
4-(2-ethyl-1,2,4-triazol-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017782

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole (CID 83141414) is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(CBr)C(C)(C)C.
What is the InChIKey of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole?
The InChIKey is SGVQCBONESBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-5-15-10(13-8-14-15)6-9(7-12)11(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole?
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole has a molecular weight of 274.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 83141414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).