3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

C19H18F3N3O — CID 50976757

IUPAC3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C(OCc1nc(CCc2ccccc2)n[nH]1)c1ccccc1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)18(15-9-5-2-6-10-15)26-13-17-23-16(24-25-17)12-11-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,23,24,25)
InChIKeyYOJRODJONPFEOI-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.41
Rot. Bonds7

About 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole

3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole (PubChem CID 50976757) has the molecular formula C19H18F3N3O and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
PubChem CID50976757
Molecular FormulaC19H18F3N3O
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
SMILESFC(F)(F)C(OCc1nc(CCc2ccccc2)n[nH]1)c1ccccc1
InChIInChI=1S/C19H18F3N3O/c20-19(21,22)18(15-9-5-2-6-10-15)26-13-17-23-16(24-25-17)12-11-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,23,24,25)
InChIKeyYOJRODJONPFEOI-UHFFFAOYSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(benzyloxy)propyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole
CID 74244371
3-Benzyl-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole
CID 50981744
(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(2-phenylmethoxyethyl)piperidine
CID 129606716
5-(2-ethoxyethyl)-3-[(2S,3R)-2-phenyloxolan-3-yl]-1H-1,2,4-triazole
CID 164635482
5-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 57598232
tert-butyl-[1-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 168206347
3-(phenylmethoxymethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 175338321
2-benzhydryloxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 33506498
[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl][4-(trifluoromethyl)phenyl]methanol
CID 50952298
3-Cyclopropyl-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
CID 50961589
3-(2-Phenylethyl)-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
CID 50966969
(R)-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 95121512

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole (CID 50976757) is 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole is FC(F)(F)C(OCc1nc(CCc2ccccc2)n[nH]1)c1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
The InChIKey is YOJRODJONPFEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O/c20-19(21,22)18(15-9-5-2-6-10-15)26-13-17-23-16(24-25-17)12-11-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,23,24,25).
What are the key properties of 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole?
3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole has a molecular weight of 361.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-5-[(2,2,2-trifluoro-1-phenylethoxy)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50976757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).