4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole

C15H18FN3O — CID 167320790

IUPAC4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole
SMILESCC(C)c1ccc(-c2cn([C@@H]3CCOC3)nn2)cc1F
InChIInChI=1S/C15H18FN3O/c1-10(2)13-4-3-11(7-14(13)16)15-8-19(18-17-15)12-5-6-20-9-12/h3-4,7-8,10,12H,5-6,9H2,1-2H3/t12-/m1/s1
InChIKeyYSOVQLMIMPYNGE-GFCCVEGCSA-N
MW275.33 g/mol
LogP3.17
Rot. Bonds3

About 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole

4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole (PubChem CID 167320790) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole.

Molecular Properties

Compound Name4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole
PubChem CID167320790
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole
SMILESCC(C)c1ccc(-c2cn([C@@H]3CCOC3)nn2)cc1F
InChIInChI=1S/C15H18FN3O/c1-10(2)13-4-3-11(7-14(13)16)15-8-19(18-17-15)12-5-6-20-9-12/h3-4,7-8,10,12H,5-6,9H2,1-2H3/t12-/m1/s1
InChIKeyYSOVQLMIMPYNGE-GFCCVEGCSA-N
XLogP3.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-phenyltriazol-1-yl)acetate
CID 1228917
5-Methyl-4-[3-methyl-4-[1-[3-[(2-methylpropan-2-yl)oxy]propyl]triazol-4-yl]phenyl]-1-[3-[(2-methylpropan-2-yl)oxy]propyl]triazole
CID 46902876
[(3R,5R)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol
CID 72736529
[(3R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-methyl-1,2-oxazolidin-3-yl]methanol
CID 72736530
[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol
CID 72736707
[(3R,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-methyl-1,2-oxazolidin-3-yl]methanol
CID 72736708
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydrofuran-3-amine
CID 16189951
3-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]propan-1-ol
CID 50852584
3-(4-Phenyltriazol-1-yl)oxolan-2-one
CID 53474589
3-[4-(4-Methylphenyl)triazol-1-yl]propan-1-ol
CID 115030150
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-4-(3-methylphenyl)triazole
CID 134139094
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 134143583

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole?
The IUPAC name of 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole (CID 167320790) is 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole.
What is the SMILES notation for 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole?
The canonical SMILES for 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole is CC(C)c1ccc(-c2cn([C@@H]3CCOC3)nn2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole?
The InChIKey is YSOVQLMIMPYNGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-10(2)13-4-3-11(7-14(13)16)15-8-19(18-17-15)12-5-6-20-9-12/h3-4,7-8,10,12H,5-6,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole?
4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole has a molecular weight of 275.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-propan-2-ylphenyl)-1-[(3R)-oxolan-3-yl]triazole is sourced from PubChem (CID 167320790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).