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

C12H22BrN3 — CID 83142306

IUPAC5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CBr)C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-9(2)16-11(14-8-15-16)6-10(7-13)12(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyZWSKXQJOAWEKOT-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.46
Rot. Bonds4

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

5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 83142306) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID83142306
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CBr)C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-9(2)16-11(14-8-15-16)6-10(7-13)12(3,4)5/h8-10H,6-7H2,1-5H3
InChIKeyZWSKXQJOAWEKOT-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.46
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-ethyl-1,2,4-triazole
CID 83141414
1,1,1-trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999487
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
[3,3-dimethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-yl]hydrazine
CID 105317424
5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 79454619
1,1,1-trifluoro-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999794
1-(4-tert-butylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999770
3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 79055699
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
3-ethoxy-3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 116752288
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 66042710
N,N-diethyl-3-hydrazinyl-2-methyl-4-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 105239377

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole (CID 83142306) is 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC(CBr)C(C)(C)C.
What is the InChIKey of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is ZWSKXQJOAWEKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-9(2)16-11(14-8-15-16)6-10(7-13)12(3,4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole?
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 288.23 g/mol, XLogP of 3.46, 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-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 83142306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).