4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

C22H21FN4O3S — CID 55410433

IUPAC4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H21FN4O3S/c1-2-11-27-21(14-30-20-6-4-3-5-19(20)23)25-26-22(27)31-15-17(28)13-29-18-9-7-16(12-24)8-10-18/h2-10,17,28H,1,11,13-15H2
InChIKeyOOHZNJYFLXHYRY-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.59
Rot. Bonds11

About 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile

4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55410433) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
PubChem CID55410433
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
SMILESC=CCn1c(COc2ccccc2F)nnc1SCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C22H21FN4O3S/c1-2-11-27-21(14-30-20-6-4-3-5-19(20)23)25-26-22(27)31-15-17(28)13-29-18-9-7-16(12-24)8-10-18/h2-10,17,28H,1,11,13-15H2
InChIKeyOOHZNJYFLXHYRY-UHFFFAOYSA-N
XLogP3.59
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55390297
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2529114
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
4-ethyl-1-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36541057
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile (CID 55410433) is 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is C=CCn1c(COc2ccccc2F)nnc1SCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is OOHZNJYFLXHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-2-11-27-21(14-30-20-6-4-3-5-19(20)23)25-26-22(27)31-15-17(28)13-29-18-9-7-16(12-24)8-10-18/h2-10,17,28H,1,11,13-15H2.
What are the key properties of 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile?
4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 440.50 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55410433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).