3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole

C14H17BrClN3 — CID 113397076

IUPAC3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2C(C)(C)C)ccc1Br
InChIInChI=1S/C14H17BrClN3/c1-9-7-10(5-6-11(9)15)13-18-17-12(8-16)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyLGKABEPJXLBFPU-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.51
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole

3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole (PubChem CID 113397076) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
PubChem CID113397076
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2C(C)(C)C)ccc1Br
InChIInChI=1S/C14H17BrClN3/c1-9-7-10(5-6-11(9)15)13-18-17-12(8-16)19(13)14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyLGKABEPJXLBFPU-UHFFFAOYSA-N
XLogP4.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.51
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

4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
CID 113302026
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
[5-(2-bromo-5-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 112593408
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole (CID 113397076) is 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole is Cc1cc(-c2nnc(CCl)n2C(C)(C)C)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole?
The InChIKey is LGKABEPJXLBFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-9-7-10(5-6-11(9)15)13-18-17-12(8-16)19(13)14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole?
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole has a molecular weight of 342.67 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole is sourced from PubChem (CID 113397076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).