N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22F2N4O3S — CID 19635708

IUPACN-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C(C)Oc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O3S/c1-4-11-29-22(15(3)32-20-10-7-17(24)12-19(20)25)27-28-23(29)33-13-21(31)26-18-8-5-16(6-9-18)14(2)30/h4-10,12,15H,1,11,13H2,2-3H3,(H,26,31)
InChIKeyXABPBEVQLMSAFY-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.82
Rot. Bonds10

About N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19635708) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19635708
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC NameN-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C(C)Oc1ccc(F)cc1F
InChIInChI=1S/C23H22F2N4O3S/c1-4-11-29-22(15(3)32-20-10-7-17(24)12-19(20)25)27-28-23(29)33-13-21(31)26-18-8-5-16(6-9-18)14(2)30/h4-10,12,15H,1,11,13H2,2-3H3,(H,26,31)
InChIKeyXABPBEVQLMSAFY-UHFFFAOYSA-N
XLogP4.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635680
N-(4-acetylphenyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637781
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19635690
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19635712
2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19635702
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19640976
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19637074
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 19638780
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 43884677
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19640988
N-(3-acetylphenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640027
2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636022

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19635708) is N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1C(C)Oc1ccc(F)cc1F.
What is the InChIKey of N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XABPBEVQLMSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-4-11-29-22(15(3)32-20-10-7-17(24)12-19(20)25)27-28-23(29)33-13-21(31)26-18-8-5-16(6-9-18)14(2)30/h4-10,12,15H,1,11,13H2,2-3H3,(H,26,31).
What are the key properties of N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.52 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19635708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).