4-(3-fluorophenyl)-1-(oxan-3-yl)triazole

C13H14FN3O — CID 157041287

IUPAC4-(3-fluorophenyl)-1-(oxan-3-yl)triazole
SMILESFc1cccc(-c2cn(C3CCCOC3)nn2)c1
InChIInChI=1S/C13H14FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1,3-4,7-8,12H,2,5-6,9H2
InChIKeyKCPNEDMHXBSNRL-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.44
Rot. Bonds2

About 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole

4-(3-fluorophenyl)-1-(oxan-3-yl)triazole (PubChem CID 157041287) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-(oxan-3-yl)triazole
PubChem CID157041287
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name4-(3-fluorophenyl)-1-(oxan-3-yl)triazole
SMILESFc1cccc(-c2cn(C3CCCOC3)nn2)c1
InChIInChI=1S/C13H14FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1,3-4,7-8,12H,2,5-6,9H2
InChIKeyKCPNEDMHXBSNRL-UHFFFAOYSA-N
XLogP2.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(4-phenyltriazol-1-yl)acetate
CID 1228917
1-Ethyl-4-phenyltriazole
CID 22944458
1-Butyl-4-phenyltriazole
CID 45378439
[(3R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-methyl-1,2-oxazolidin-3-yl]methanol
CID 72736530
[(3R,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-methyl-1,2-oxazolidin-3-yl]methanol
CID 72736708
methyl 2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetate
CID 53318640
1-Benzyl-4-(4-fluorophenyl)triazole
CID 24776974
3-(4-Phenyltriazol-1-yl)oxolan-2-one
CID 53474589
1-(3-Methylbut-2-enyl)-4-phenyltriazole
CID 101773146
(2S,3R)-2-(4-phenyltriazol-1-yl)dodecane-1,3-diol
CID 127049239
(3R,4S,5S,6R)-2-[4-(2,4-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171344548
4-(3-Fluorophenyl)-1-heptyl-1H-1,2,3-triazole
CID 11983808

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole?
The IUPAC name of 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole (CID 157041287) is 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole.
What is the SMILES notation for 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole?
The canonical SMILES for 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole is Fc1cccc(-c2cn(C3CCCOC3)nn2)c1.
What is the InChIKey of 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole?
The InChIKey is KCPNEDMHXBSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1,3-4,7-8,12H,2,5-6,9H2.
What are the key properties of 4-(3-fluorophenyl)-1-(oxan-3-yl)triazole?
4-(3-fluorophenyl)-1-(oxan-3-yl)triazole has a molecular weight of 247.27 g/mol, XLogP of 2.44, 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-(oxan-3-yl)triazole is sourced from PubChem (CID 157041287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).