2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

C24H20Cl2N4OS — CID 126107151

IUPAC2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C24H20Cl2N4OS/c1-16-10-12-18(13-11-16)30-21(14-17-6-3-2-4-7-17)28-29-24(30)32-15-22(31)27-20-9-5-8-19(25)23(20)26/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyWXCWAJRYJONBAM-UHFFFAOYSA-N
MW483.42 g/mol
LogP6.20
Rot. Bonds7

About 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 126107151) has the molecular formula C24H20Cl2N4OS and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
PubChem CID126107151
Molecular FormulaC24H20Cl2N4OS
Molecular Weight483.42 g/mol
Exact Mass482.07
IUPAC Name2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C24H20Cl2N4OS/c1-16-10-12-18(13-11-16)30-21(14-17-6-3-2-4-7-17)28-29-24(30)32-15-22(31)27-20-9-5-8-19(25)23(20)26/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyWXCWAJRYJONBAM-UHFFFAOYSA-N
XLogP6.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 3137067
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 4713880
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 1144355
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-ethyl-6-methylphenyl)acetamide
CID 126110391

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (CID 126107151) is 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is WXCWAJRYJONBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4OS/c1-16-10-12-18(13-11-16)30-21(14-17-6-3-2-4-7-17)28-29-24(30)32-15-22(31)27-20-9-5-8-19(25)23(20)26/h2-13H,14-15H2,1H3,(H,27,31).
What are the key properties of 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 483.42 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 126107151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).