2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C18H15Cl3N4OS — CID 31652043

IUPAC2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C18H15Cl3N4OS/c1-10-3-4-15(11(2)5-10)25-9-22-24-18(25)27-8-16(26)23-17-13(20)6-12(19)7-14(17)21/h3-7,9H,8H2,1-2H3,(H,23,26)
InChIKeyDNYWRVSCMSNBFT-UHFFFAOYSA-N
MW441.77 g/mol
LogP5.58
Rot. Bonds5

About 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 31652043) has the molecular formula C18H15Cl3N4OS and a molecular weight of 441.77 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID31652043
Molecular FormulaC18H15Cl3N4OS
Molecular Weight441.77 g/mol
Exact Mass440.00
IUPAC Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C18H15Cl3N4OS/c1-10-3-4-15(11(2)5-10)25-9-22-24-18(25)27-8-16(26)23-17-13(20)6-12(19)7-14(17)21/h3-7,9H,8H2,1-2H3,(H,23,26)
InChIKeyDNYWRVSCMSNBFT-UHFFFAOYSA-N
XLogP5.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 16509696
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2197381
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40583395
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 40583585

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 31652043) is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is DNYWRVSCMSNBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4OS/c1-10-3-4-15(11(2)5-10)25-9-22-24-18(25)27-8-16(26)23-17-13(20)6-12(19)7-14(17)21/h3-7,9H,8H2,1-2H3,(H,23,26).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 441.77 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 31652043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).