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

C16H22BrN3 — CID 115399361

IUPAC3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C16H22BrN3/c1-5-13(12-9-7-6-8-10-12)15-19-18-14(11-17)20(15)16(2,3)4/h6-10,13H,5,11H2,1-4H3
InChIKeyWDTRKXXFZAQCNI-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.47
Rot. Bonds4

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

3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole (PubChem CID 115399361) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole
PubChem CID115399361
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C16H22BrN3/c1-5-13(12-9-7-6-8-10-12)15-19-18-14(11-17)20(15)16(2,3)4/h6-10,13H,5,11H2,1-4H3
InChIKeyWDTRKXXFZAQCNI-UHFFFAOYSA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.47
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-(1-phenylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole (CID 115399361) is 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole is CCC(c1ccccc1)c1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole?
The InChIKey is WDTRKXXFZAQCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-5-13(12-9-7-6-8-10-12)15-19-18-14(11-17)20(15)16(2,3)4/h6-10,13H,5,11H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(1-phenylpropyl)-1,2,4-triazole has a molecular weight of 336.28 g/mol, XLogP of 4.47, 4 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-(1-phenylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115399361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).