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

C22H23ClN4O3S — CID 4077023

IUPACN-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCOc1ccc(-n2c(CCCNC(C)=O)nnc2SCC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-15(28)24-12-6-9-21-25-26-22(31-14-19(29)16-7-4-3-5-8-16)27(21)17-10-11-20(30-2)18(23)13-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,28)
InChIKeyNCLVCMNOWDKDCR-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.97
Rot. Bonds10

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

N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4077023) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID4077023
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCOc1ccc(-n2c(CCCNC(C)=O)nnc2SCC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H23ClN4O3S/c1-15(28)24-12-6-9-21-25-26-22(31-14-19(29)16-7-4-3-5-8-16)27(21)17-10-11-20(30-2)18(23)13-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,28)
InChIKeyNCLVCMNOWDKDCR-UHFFFAOYSA-N
XLogP3.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-(3,4-dichlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5159538
N-[2-[4-(3-chloro-4-methoxyphenyl)-5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4107245
N-[3-[5-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5241066
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-[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4077023) is N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is COc1ccc(-n2c(CCCNC(C)=O)nnc2SCC(=O)c2ccccc2)cc1Cl.
What is the InChIKey of N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is NCLVCMNOWDKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-15(28)24-12-6-9-21-25-26-22(31-14-19(29)16-7-4-3-5-8-16)27(21)17-10-11-20(30-2)18(23)13-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 458.97 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-4-methoxyphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4077023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).