2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H22FN3O3S — CID 142659810

IUPAC2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)SC1COC(/C=C/c2ccc(F)cc2)OC1
InChIInChI=1S/C18H22FN3O3S/c1-2-18(23,11-22-13-20-12-21-22)26-16-9-24-17(25-10-16)8-5-14-3-6-15(19)7-4-14/h3-8,12-13,16-17,23H,2,9-11H2,1H3/b8-5+
InChIKeyMPOLWHMCQUIMIY-VMPITWQZSA-N
MW379.46 g/mol
LogP2.70
Rot. Bonds7

About 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 142659810) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID142659810
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)SC1COC(/C=C/c2ccc(F)cc2)OC1
InChIInChI=1S/C18H22FN3O3S/c1-2-18(23,11-22-13-20-12-21-22)26-16-9-24-17(25-10-16)8-5-14-3-6-15(19)7-4-14/h3-8,12-13,16-17,23H,2,9-11H2,1H3/b8-5+
InChIKeyMPOLWHMCQUIMIY-VMPITWQZSA-N
XLogP2.70
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol 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

3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363270
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10768273
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 10579006
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54397378
(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59970570
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1E,3E)-4-[4-(trifluoromethylsulfinyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363281
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 6481116
(3R)-3-[[2-[4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 91080501
(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59972509
3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20693050
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]phosphanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16683929

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 142659810) is 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCC(O)(Cn1cncn1)SC1COC(/C=C/c2ccc(F)cc2)OC1.
What is the InChIKey of 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is MPOLWHMCQUIMIY-VMPITWQZSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-2-18(23,11-22-13-20-12-21-22)26-16-9-24-17(25-10-16)8-5-14-3-6-15(19)7-4-14/h3-8,12-13,16-17,23H,2,9-11H2,1H3/b8-5+.
What are the key properties of 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 379.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 142659810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).