5-(3-bromo-3-phenylpropyl)-1-phenyltriazole

C17H16BrN3 — CID 114690630

IUPAC5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
SMILESBrC(CCc1cnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16BrN3/c18-17(14-7-3-1-4-8-14)12-11-16-13-19-20-21(16)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2
InChIKeyJRQQTPRETYAIJT-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.34
Rot. Bonds5

About 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole

5-(3-bromo-3-phenylpropyl)-1-phenyltriazole (PubChem CID 114690630) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
PubChem CID114690630
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name5-(3-bromo-3-phenylpropyl)-1-phenyltriazole
SMILESBrC(CCc1cnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16BrN3/c18-17(14-7-3-1-4-8-14)12-11-16-13-19-20-21(16)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2
InChIKeyJRQQTPRETYAIJT-UHFFFAOYSA-N
XLogP4.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.34
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

5-(3-bromobutyl)-1-phenyltriazole
CID 114690605
5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
CID 114690627
5-(3-chloro-4-methylpentyl)-1-phenyltriazole
CID 114690591
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
2-(3-phenyltriazol-4-yl)ethanol
CID 24754561
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
1-phenyl-3-(3-phenyltriazol-4-yl)propan-1-one
CID 46890245
2-(3-phenyltriazol-4-yl)acetaldehyde
CID 114690061
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435
N-(2-methoxyethyl)-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690353

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole?
The IUPAC name of 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole (CID 114690630) is 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole.
What is the SMILES notation for 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole?
The canonical SMILES for 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole is BrC(CCc1cnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole?
The InChIKey is JRQQTPRETYAIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-17(14-7-3-1-4-8-14)12-11-16-13-19-20-21(16)15-9-5-2-6-10-15/h1-10,13,17H,11-12H2.
What are the key properties of 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole?
5-(3-bromo-3-phenylpropyl)-1-phenyltriazole has a molecular weight of 342.24 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-3-phenylpropyl)-1-phenyltriazole is sourced from PubChem (CID 114690630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).