5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole

C15H20BrN3 — CID 114690627

IUPAC5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
SMILESCC(C)(C)C(Br)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C15H20BrN3/c1-15(2,3)14(16)10-9-13-11-17-18-19(13)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyAZQLQOGFCGATTI-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.01
Rot. Bonds4

About 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole

5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole (PubChem CID 114690627) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole.

Molecular Properties

Compound Name5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
PubChem CID114690627
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole
SMILESCC(C)(C)C(Br)CCc1cnnn1-c1ccccc1
InChIInChI=1S/C15H20BrN3/c1-15(2,3)14(16)10-9-13-11-17-18-19(13)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyAZQLQOGFCGATTI-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.01
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-3-phenylpropyl)-1-phenyltriazole
CID 114690630
5-(3-chloro-4-methylpentyl)-1-phenyltriazole
CID 114690591
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
4-methyl-1-(3-phenyltriazol-4-yl)-N-propylpentan-3-amine
CID 114690410
2-(3-phenyltriazol-4-yl)ethanamine
CID 82200310
2-(3-phenyltriazol-4-yl)ethanol
CID 24754561
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
4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole?
The IUPAC name of 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole (CID 114690627) is 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole.
What is the SMILES notation for 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole?
The canonical SMILES for 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole is CC(C)(C)C(Br)CCc1cnnn1-c1ccccc1.
What is the InChIKey of 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole?
The InChIKey is AZQLQOGFCGATTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-15(2,3)14(16)10-9-13-11-17-18-19(13)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole?
5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole has a molecular weight of 322.25 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4,4-dimethylpentyl)-1-phenyltriazole is sourced from PubChem (CID 114690627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).