4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole

C14H14FN3O — CID 166525627

IUPAC4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
SMILESFc1cccc(-c2cn([C@@H]3CCC[C@H]4O[C@@H]34)nn2)c1
InChIInChI=1S/C14H14FN3O/c15-10-4-1-3-9(7-10)11-8-18(17-16-11)12-5-2-6-13-14(12)19-13/h1,3-4,7-8,12-14H,2,5-6H2/t12-,13-,14+/m1/s1
InChIKeyQOPCGCZMKWVHOD-MCIONIFRSA-N
MW259.28 g/mol
LogP2.58
Rot. Bonds2

About 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole

4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole (PubChem CID 166525627) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
PubChem CID166525627
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
SMILESFc1cccc(-c2cn([C@@H]3CCC[C@H]4O[C@@H]34)nn2)c1
InChIInChI=1S/C14H14FN3O/c15-10-4-1-3-9(7-10)11-8-18(17-16-11)12-5-2-6-13-14(12)19-13/h1,3-4,7-8,12-14H,2,5-6H2/t12-,13-,14+/m1/s1
InChIKeyQOPCGCZMKWVHOD-MCIONIFRSA-N
XLogP2.58
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(4-phenyltriazol-1-yl)cyclohexan-1-ol
CID 24769806
2-(4-Phenyl-1h-1,2,3-triazol-1-yl) cyclohexanol
CID 10421893
1-(2-Methyloxan-4-yl)-4-(3,4,5-trifluorophenyl)triazole
CID 138555125
4-[4-(3,4-Difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 138555130
(1R,2R,6S)-2-azido-6-[4-(3-fluorophenyl)triazol-1-yl]cyclohexan-1-ol
CID 151943205
(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane
CID 155797754
1-[(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]ethanone
CID 155797789
(1S,5S,6R)-5-[4-(3-fluorophenyl)triazol-1-yl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 156267120
4-(3-fluorophenyl)-1-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
CID 157041259
5-(3-fluorophenyl)-1-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole
CID 157041275
5-[4-(3-Fluorophenyl)triazol-1-yl]oxan-3-amine
CID 157041280
4-(3-Fluorophenyl)-1-(oxan-3-yl)triazole
CID 157041287

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole?
The IUPAC name of 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole (CID 166525627) is 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole?
The canonical SMILES for 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole is Fc1cccc(-c2cn([C@@H]3CCC[C@H]4O[C@@H]34)nn2)c1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole?
The InChIKey is QOPCGCZMKWVHOD-MCIONIFRSA-N. The full InChI is InChI=1S/C14H14FN3O/c15-10-4-1-3-9(7-10)11-8-18(17-16-11)12-5-2-6-13-14(12)19-13/h1,3-4,7-8,12-14H,2,5-6H2/t12-,13-,14+/m1/s1.
What are the key properties of 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole?
4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole has a molecular weight of 259.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]triazole is sourced from PubChem (CID 166525627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).