3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole

C12H22BrN3 — CID 115399324

IUPAC3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
SMILESCCC(C)(C)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-7-12(5,6)10-15-14-9(8-13)16(10)11(2,3)4/h7-8H2,1-6H3
InChIKeyWQYIFECTENKYRK-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.62
Rot. Bonds3

About 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole (PubChem CID 115399324) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
PubChem CID115399324
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
SMILESCCC(C)(C)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-7-12(5,6)10-15-14-9(8-13)16(10)11(2,3)4/h7-8H2,1-6H3
InChIKeyWQYIFECTENKYRK-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.62
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-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
CID 115399385
3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
CID 115399412
3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
CID 113302453
3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole
CID 115399361
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole
CID 115399440
3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
CID 103022926
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole (CID 115399324) is 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole is CCC(C)(C)c1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole?
The InChIKey is WQYIFECTENKYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-7-12(5,6)10-15-14-9(8-13)16(10)11(2,3)4/h7-8H2,1-6H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole has a molecular weight of 288.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115399324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).