2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

C22H20F4N4O2S — CID 55418327

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S/c1-3-12-30-19(13-32-18-11-7-5-9-16(18)23)28-29-21(30)33-14(2)20(31)27-17-10-6-4-8-15(17)22(24,25)26/h3-11,14H,1,12-13H2,2H3,(H,27,31)
InChIKeyMWBODRSNAJLMGW-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.32
Rot. Bonds9

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 55418327) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID55418327
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S/c1-3-12-30-19(13-32-18-11-7-5-9-16(18)23)28-29-21(30)33-14(2)20(31)27-17-10-6-4-8-15(17)22(24,25)26/h3-11,14H,1,12-13H2,2H3,(H,27,31)
InChIKeyMWBODRSNAJLMGW-UHFFFAOYSA-N
XLogP5.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418200
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55418355
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46674945
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234597
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17304781
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784727
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55996383
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-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 55418327) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MWBODRSNAJLMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-3-12-30-19(13-32-18-11-7-5-9-16(18)23)28-29-21(30)33-14(2)20(31)27-17-10-6-4-8-15(17)22(24,25)26/h3-11,14H,1,12-13H2,2H3,(H,27,31).
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 480.49 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 55418327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).