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

C13H15Br2N3 — CID 115399393

IUPAC3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1-c1ccccc1Br
InChIInChI=1S/C13H15Br2N3/c1-13(2,3)18-11(8-14)16-17-12(18)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyBUAJRUXGRSBZLC-UHFFFAOYSA-N
MW373.09 g/mol
LogP4.36
Rot. Bonds2

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

3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole (PubChem CID 115399393) has the molecular formula C13H15Br2N3 and a molecular weight of 373.09 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
PubChem CID115399393
Molecular FormulaC13H15Br2N3
Molecular Weight373.09 g/mol
Exact Mass370.96
IUPAC Name3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1-c1ccccc1Br
InChIInChI=1S/C13H15Br2N3/c1-13(2,3)18-11(8-14)16-17-12(18)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyBUAJRUXGRSBZLC-UHFFFAOYSA-N
XLogP4.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.09
LogP ≤ 54.36
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)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole (CID 115399393) is 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole?
The InChIKey is BUAJRUXGRSBZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3/c1-13(2,3)18-11(8-14)16-17-12(18)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole has a molecular weight of 373.09 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 115399393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).