N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C21H20Cl2N4O2S — CID 5159538

IUPACN-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O2S/c1-14(28)24-11-5-8-20-25-26-21(27(20)16-9-10-17(22)18(23)12-16)30-13-19(29)15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,24,28)
InChIKeyQPGNMZXKKFKGCP-UHFFFAOYSA-N
MW463.39 g/mol
LogP4.62
Rot. Bonds9

About N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 5159538) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID5159538
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC NameN-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCC(=O)NCCCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O2S/c1-14(28)24-11-5-8-20-25-26-21(27(20)16-9-10-17(22)18(23)12-16)30-13-19(29)15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,24,28)
InChIKeyQPGNMZXKKFKGCP-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.62
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-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4077023
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3522556
N-[3-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[3-[5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 3456792
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-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501
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-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5140249

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 5159538) is N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CC(=O)NCCCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is QPGNMZXKKFKGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-14(28)24-11-5-8-20-25-26-21(27(20)16-9-10-17(22)18(23)12-16)30-13-19(29)15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,24,28).
What are the key properties of N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 463.39 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 5159538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).