2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C22H19FN4O3S — CID 2529114

IUPAC2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESC=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19FN4O3S/c1-2-11-26-19(14-30-18-10-6-5-9-17(18)23)24-25-22(26)31-13-12-27-20(28)15-7-3-4-8-16(15)21(27)29/h2-10H,1,11-14H2
InChIKeyZHJGVOUQDIXEKR-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.57
Rot. Bonds9

About 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2529114) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID2529114
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESC=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19FN4O3S/c1-2-11-26-19(14-30-18-10-6-5-9-17(18)23)24-25-22(26)31-13-12-27-20(28)15-7-3-4-8-16(15)21(27)29/h2-10H,1,11-14H2
InChIKeyZHJGVOUQDIXEKR-UHFFFAOYSA-N
XLogP3.57
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856462
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 25475906
2-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4818154
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
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
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
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
CID 37098613
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 2529114) is 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is ZHJGVOUQDIXEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-2-11-26-19(14-30-18-10-6-5-9-17(18)23)24-25-22(26)31-13-12-27-20(28)15-7-3-4-8-16(15)21(27)29/h2-10H,1,11-14H2.
What are the key properties of 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 438.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2529114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).