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

C22H23FN4O2S — CID 5140249

IUPACN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C)c1
InChIInChI=1S/C22H23FN4O2S/c1-15-5-3-6-19(13-15)27-21(7-4-12-24-16(2)28)25-26-22(27)30-14-20(29)17-8-10-18(23)11-9-17/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,24,28)
InChIKeyASQZHZWGZGMKIM-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.76
Rot. Bonds9

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

N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5140249) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID5140249
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C)c1
InChIInChI=1S/C22H23FN4O2S/c1-15-5-3-6-19(13-15)27-21(7-4-12-24-16(2)28)25-26-22(27)30-14-20(29)17-8-10-18(23)11-9-17/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,24,28)
InChIKeyASQZHZWGZGMKIM-UHFFFAOYSA-N
XLogP3.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.76
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-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]acetamide
CID 5110930
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-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[3-[4-(4-iodophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5153243
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-dimethylphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3511775
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-(4-iodophenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5107741
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5227226
N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5241066

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide (CID 5140249) is N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-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-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1cccc(C)c1.
What is the InChIKey of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is ASQZHZWGZGMKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-5-3-6-19(13-15)27-21(7-4-12-24-16(2)28)25-26-22(27)30-14-20(29)17-8-10-18(23)11-9-17/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.76, 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-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5140249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).