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

C12H22BrN3 — CID 115399412

IUPAC3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-8(2)9(3)11-15-14-10(7-13)16(11)12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyFSRYPPHSPJBPMD-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.69
Rot. Bonds3

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

3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole (PubChem CID 115399412) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
PubChem CID115399412
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C12H22BrN3/c1-8(2)9(3)11-15-14-10(7-13)16(11)12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyFSRYPPHSPJBPMD-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole (CID 115399412) is 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole is CC(C)C(C)c1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole?
The InChIKey is FSRYPPHSPJBPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-8(2)9(3)11-15-14-10(7-13)16(11)12(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole has a molecular weight of 288.23 g/mol, XLogP of 3.69, 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-(3-methylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).