3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C17H20F3N3O2 — CID 97444797

IUPAC3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc([C@H]2CCCCO2)n(CC(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O2/c1-24-13-7-3-2-6-12(13)10-15-21-16(14-8-4-5-9-25-14)23(22-15)11-17(18,19)20/h2-3,6-7,14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyKDIGNDIQNGAZES-CQSZACIVSA-N
MW355.36 g/mol
LogP3.68
Rot. Bonds5

About 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 97444797) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID97444797
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc([C@H]2CCCCO2)n(CC(F)(F)F)n1
InChIInChI=1S/C17H20F3N3O2/c1-24-13-7-3-2-6-12(13)10-15-21-16(14-8-4-5-9-25-14)23(22-15)11-17(18,19)20/h2-3,6-7,14H,4-5,8-11H2,1H3/t14-/m1/s1
InChIKeyKDIGNDIQNGAZES-CQSZACIVSA-N
XLogP3.68
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
3-[(2-methoxyphenyl)methyl]-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 117162517
1-(2-methoxyphenyl)-5-[(2R)-oxan-2-yl]-3-propan-2-yl-1,2,4-triazole
CID 95140379
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-[5-[[cyclopentyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131914025
2-[(2-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 95168548
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
CID 138381834
(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 97444797) is 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COc1ccccc1Cc1nc([C@H]2CCCCO2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is KDIGNDIQNGAZES-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-24-13-7-3-2-6-12(13)10-15-21-16(14-8-4-5-9-25-14)23(22-15)11-17(18,19)20/h2-3,6-7,14H,4-5,8-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 355.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 97444797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).