3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole

C15H20BrN3 — CID 113302453

IUPAC3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(Cc2nnc(CBr)n2C(C)(C)C)cc1
InChIInChI=1S/C15H20BrN3/c1-11-5-7-12(8-6-11)9-13-17-18-14(10-16)19(13)15(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLMTIHADAYHHREC-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.83
Rot. Bonds3

About 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole (PubChem CID 113302453) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
PubChem CID113302453
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole
SMILESCc1ccc(Cc2nnc(CBr)n2C(C)(C)C)cc1
InChIInChI=1S/C15H20BrN3/c1-11-5-7-12(8-6-11)9-13-17-18-14(10-16)19(13)15(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyLMTIHADAYHHREC-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.83
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-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
3-(bromomethyl)-5-[2-(4-methylphenyl)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 113302336
3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 115399324
3-(bromomethyl)-4-tert-butyl-5-(3-methylbutan-2-yl)-1,2,4-triazole
CID 115399412
[5-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301704
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536
3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117147016
3-[(4-bromophenyl)methyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139685
3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62390046

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole (CID 113302453) is 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole is Cc1ccc(Cc2nnc(CBr)n2C(C)(C)C)cc1.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole?
The InChIKey is LMTIHADAYHHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-11-5-7-12(8-6-11)9-13-17-18-14(10-16)19(13)15(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-[(4-methylphenyl)methyl]-1,2,4-triazole has a molecular weight of 322.25 g/mol, XLogP of 3.83, 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-[(4-methylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 113302453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).