(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol

C17H16FN3O — CID 72547200

IUPAC(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol
SMILESO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
InChIKeyQKJRFLUTHQWBPG-SJORKVTESA-N
MW297.33 g/mol
LogP2.93
Rot. Bonds5

About (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol

(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol (PubChem CID 72547200) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol
PubChem CID72547200
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol
SMILESO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
InChIKeyQKJRFLUTHQWBPG-SJORKVTESA-N
XLogP2.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol?
The IUPAC name of (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol (CID 72547200) is (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol.
What is the SMILES notation for (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol?
The canonical SMILES for (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol is O[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1.
What is the InChIKey of (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol?
The InChIKey is QKJRFLUTHQWBPG-SJORKVTESA-N. The full InChI is InChI=1S/C17H16FN3O/c18-15-8-6-14(7-9-15)17(22)16(12-21-11-10-19-20-21)13-4-2-1-3-5-13/h1-11,16-17,22H,12H2/t16-,17+/m1/s1.
What are the key properties of (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol?
(1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol has a molecular weight of 297.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propan-1-ol is sourced from PubChem (CID 72547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).