4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole

C15H20BrN3O — CID 62394415

IUPAC4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
SMILESCc1cc(C)cc(OCCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C15H20BrN3O/c1-12-8-13(2)10-15(9-12)20-7-3-6-19-11-14(4-5-16)17-18-19/h8-11H,3-7H2,1-2H3
InChIKeyFYQPWYSCTCCIKK-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.30
Rot. Bonds7

About 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole

4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole (PubChem CID 62394415) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
PubChem CID62394415
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
SMILESCc1cc(C)cc(OCCCn2cc(CCBr)nn2)c1
InChIInChI=1S/C15H20BrN3O/c1-12-8-13(2)10-15(9-12)20-7-3-6-19-11-14(4-5-16)17-18-19/h8-11H,3-7H2,1-2H3
InChIKeyFYQPWYSCTCCIKK-UHFFFAOYSA-N
XLogP3.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole (CID 62394415) is 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole is Cc1cc(C)cc(OCCCn2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole?
The InChIKey is FYQPWYSCTCCIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-12-8-13(2)10-15(9-12)20-7-3-6-19-11-14(4-5-16)17-18-19/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole?
4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole has a molecular weight of 338.25 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole is sourced from PubChem (CID 62394415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).