1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole

C26H24F3N3O2 — CID 155536538

IUPAC1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCOc1cc(-c2ccc(C)cc2)ccc1O[C@H](C)Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C26H24F3N3O2/c1-17-4-6-19(7-5-17)21-10-13-24(25(14-21)33-3)34-18(2)15-32-16-23(30-31-32)20-8-11-22(12-9-20)26(27,28)29/h4-14,16,18H,15H2,1-3H3/t18-/m1/s1
InChIKeyGAQJFTMLIWAQFL-GOSISDBHSA-N
MW467.49 g/mol
LogP6.42
Rot. Bonds7

About 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole

1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 155536538) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID155536538
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole
SMILESCOc1cc(-c2ccc(C)cc2)ccc1O[C@H](C)Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C26H24F3N3O2/c1-17-4-6-19(7-5-17)21-10-13-24(25(14-21)33-3)34-18(2)15-32-16-23(30-31-32)20-8-11-22(12-9-20)26(27,28)29/h4-14,16,18H,15H2,1-3H3/t18-/m1/s1
InChIKeyGAQJFTMLIWAQFL-GOSISDBHSA-N
XLogP6.42
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
ethyl 3-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-2-hydroxypropanoate
CID 165488718
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162666489
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
3-[4-[4-methoxy-3-(methoxymethyl)phenyl]triazol-1-yl]propane-1,2-diol
CID 72881713
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255
2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl chloride
CID 86032170
2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 167845747
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 41376799
1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]-4-(4-methylphenyl)triazole
CID 134595379
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole (CID 155536538) is 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole is COc1cc(-c2ccc(C)cc2)ccc1O[C@H](C)Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is GAQJFTMLIWAQFL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-17-4-6-19(7-5-17)21-10-13-24(25(14-21)33-3)34-18(2)15-32-16-23(30-31-32)20-8-11-22(12-9-20)26(27,28)29/h4-14,16,18H,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole?
1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 467.49 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-methoxy-4-(4-methylphenyl)phenoxy]propyl]-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 155536538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).