N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide

C22H20F4N4O2S — CID 5110930

IUPACN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-14(31)27-11-3-6-20-28-29-21(33-13-19(32)15-7-9-17(23)10-8-15)30(20)18-5-2-4-16(12-18)22(24,25)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,27,31)
InChIKeyUABQGPWVYOWLRG-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.47
Rot. Bonds9

About N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5110930) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID5110930
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC NameN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O2S/c1-14(31)27-11-3-6-20-28-29-21(33-13-19(32)15-7-9-17(23)10-8-15)30(20)18-5-2-4-16(12-18)22(24,25)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,27,31)
InChIKeyUABQGPWVYOWLRG-UHFFFAOYSA-N
XLogP4.47
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5140249
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3396382
N-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4564631
N-[3-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[2-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3444969
N-[3-[4-(3-chlorophenyl)-5-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4059047
N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5159538
N-[3-[4-(3,5-dichlorophenyl)-5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5175500
N-[3-[4-(3,4-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3511775
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501
N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 4518608
N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5153243

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide (CID 5110930) is N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is UABQGPWVYOWLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-14(31)27-11-3-6-20-28-29-21(33-13-19(32)15-7-9-17(23)10-8-15)30(20)18-5-2-4-16(12-18)22(24,25)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,27,31).
What are the key properties of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 480.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).