1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole

C19H20FN3O2 — CID 72546936

IUPAC1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
SMILESCOCO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyXRZDGWACZRLVHP-MOPGFXCFSA-N
MW341.39 g/mol
LogP3.56
Rot. Bonds8

About 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole

1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole (PubChem CID 72546936) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole.

Molecular Properties

Compound Name1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
PubChem CID72546936
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
SMILESCOCO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyXRZDGWACZRLVHP-MOPGFXCFSA-N
XLogP3.56
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R)-3-(methoxymethoxy)-2,3-diphenylpropyl]triazole
CID 56835177
[(1R,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate
CID 56835178
(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propan-1-ol
CID 56835179
[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate
CID 57391583
1-[(2R,3S)-3-(methoxymethoxy)-2,3-diphenylpropyl]triazole
CID 57403795
1-[(2R,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
CID 72546693
1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
CID 72546694
1-[(2R,3R)-2-(4-bromophenyl)-3-(methoxymethoxy)-3-phenylpropyl]triazole
CID 72546935
1-[(2S,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
CID 72546937
1-[(2S,3R)-2-(4-bromophenyl)-3-(methoxymethoxy)-3-phenylpropyl]triazole
CID 72546938
(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol
CID 72546939
(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol
CID 72547200

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The IUPAC name of 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole (CID 72546936) is 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole.
What is the SMILES notation for 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The canonical SMILES for 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole is COCO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1.
What is the InChIKey of 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The InChIKey is XRZDGWACZRLVHP-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole has a molecular weight of 341.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole is sourced from PubChem (CID 72546936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).