2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C24H19Cl3N4OS2 — CID 21013906

IUPAC2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19Cl3N4OS2/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(26)11-16(25)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyKOFINORTBRTJQL-UHFFFAOYSA-N
MW549.94 g/mol
LogP7.56
Rot. Bonds8

About 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 21013906) has the molecular formula C24H19Cl3N4OS2 and a molecular weight of 549.94 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID21013906
Molecular FormulaC24H19Cl3N4OS2
Molecular Weight549.94 g/mol
Exact Mass548.01
IUPAC Name2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(SCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C24H19Cl3N4OS2/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(26)11-16(25)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32)
InChIKeyKOFINORTBRTJQL-UHFFFAOYSA-N
XLogP7.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.94
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)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-(2,5-dichlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013903
N-(4-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013999
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21014007
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 21013911
N-(2,5-dichlorophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012896
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
ethyl 4-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21013889
N-(4-butylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013995
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013000

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 21013906) is 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is Cc1ccc(SCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is KOFINORTBRTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl3N4OS2/c1-15-7-9-18(10-8-15)33-13-21-29-30-24(31(21)17-5-3-2-4-6-17)34-14-22(32)28-23-19(26)11-16(25)12-20(23)27/h2-12H,13-14H2,1H3,(H,28,32).
What are the key properties of 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 549.94 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 21013906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).