4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole

C16H22BrN3 — CID 62402145

IUPAC4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1cc(CBr)nn1
InChIInChI=1S/C16H22BrN3/c1-11-6-13(16(3,4)5)7-12(2)15(11)10-20-9-14(8-17)18-19-20/h6-7,9H,8,10H2,1-5H3
InChIKeyNLOOCMHRBFBXSL-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.14
Rot. Bonds3

About 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole

4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole (PubChem CID 62402145) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
PubChem CID62402145
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1Cn1cc(CBr)nn1
InChIInChI=1S/C16H22BrN3/c1-11-6-13(16(3,4)5)7-12(2)15(11)10-20-9-14(8-17)18-19-20/h6-7,9H,8,10H2,1-5H3
InChIKeyNLOOCMHRBFBXSL-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.14
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 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole (CID 62402145) is 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole is Cc1cc(C(C)(C)C)cc(C)c1Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole?
The InChIKey is NLOOCMHRBFBXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11-6-13(16(3,4)5)7-12(2)15(11)10-20-9-14(8-17)18-19-20/h6-7,9H,8,10H2,1-5H3.
What are the key properties of 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole?
4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole has a molecular weight of 336.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole is sourced from PubChem (CID 62402145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).