5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole

C17H20BrF2N3O3 — CID 59138041

IUPAC5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
SMILESCOc1ccc(Cn2nnc(COC3CCCCO3)c2C(F)(F)Br)cc1
InChIInChI=1S/C17H20BrF2N3O3/c1-24-13-7-5-12(6-8-13)10-23-16(17(18,19)20)14(21-22-23)11-26-15-4-2-3-9-25-15/h5-8,15H,2-4,9-11H2,1H3
InChIKeyWLQBIEJOTISZQY-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.82
Rot. Bonds7

About 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole

5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole (PubChem CID 59138041) has the molecular formula C17H20BrF2N3O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole.

Molecular Properties

Compound Name5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
PubChem CID59138041
Molecular FormulaC17H20BrF2N3O3
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Name5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole
SMILESCOc1ccc(Cn2nnc(COC3CCCCO3)c2C(F)(F)Br)cc1
InChIInChI=1S/C17H20BrF2N3O3/c1-24-13-7-5-12(6-8-13)10-23-16(17(18,19)20)14(21-22-23)11-26-15-4-2-3-9-25-15/h5-8,15H,2-4,9-11H2,1H3
InChIKeyWLQBIEJOTISZQY-UHFFFAOYSA-N
XLogP3.82
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole?
The IUPAC name of 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole (CID 59138041) is 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole.
What is the SMILES notation for 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole?
The canonical SMILES for 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole is COc1ccc(Cn2nnc(COC3CCCCO3)c2C(F)(F)Br)cc1.
What is the InChIKey of 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole?
The InChIKey is WLQBIEJOTISZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N3O3/c1-24-13-7-5-12(6-8-13)10-23-16(17(18,19)20)14(21-22-23)11-26-15-4-2-3-9-25-15/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole?
5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole has a molecular weight of 432.27 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(difluoro)methyl]-1-[(4-methoxyphenyl)methyl]-4-(oxan-2-yloxymethyl)triazole is sourced from PubChem (CID 59138041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).