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

C16H18F3N3O2 — CID 131933655

IUPAC3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc(C2CCOC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2/c1-23-13-5-3-2-4-11(13)8-14-20-15(12-6-7-24-9-12)22(21-14)10-16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyKRZVTAAZNXKHSP-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.94
Rot. Bonds5

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

3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131933655) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131933655
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCOc1ccccc1Cc1nc(C2CCOC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O2/c1-23-13-5-3-2-4-11(13)8-14-20-15(12-6-7-24-9-12)22(21-14)10-16(17,18)19/h2-5,12H,6-10H2,1H3
InChIKeyKRZVTAAZNXKHSP-UHFFFAOYSA-N
XLogP2.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97444797
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50979759
(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
(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
(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938744
1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
CID 131890279
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587
N-cyclopropyl-2-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119065901
2-methyl-1-[5-(oxolan-3-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 131897270

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131933655) is 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is COc1ccccc1Cc1nc(C2CCOC2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is KRZVTAAZNXKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-23-13-5-3-2-4-11(13)8-14-20-15(12-6-7-24-9-12)22(21-14)10-16(17,18)19/h2-5,12H,6-10H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 341.33 g/mol, XLogP of 2.94, 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-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131933655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).