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

C26H24Cl2N4OS — CID 42734324

IUPAC2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H24Cl2N4OS/c1-18-6-5-9-22(14-18)32-24(15-19-7-3-2-4-8-19)30-31-26(32)34-17-25(33)29-13-12-20-10-11-21(27)16-23(20)28/h2-11,14,16H,12-13,15,17H2,1H3,(H,29,33)
InChIKeyNZEFISSRYHUPOC-UHFFFAOYSA-N
MW511.48 g/mol
LogP5.92
Rot. Bonds9

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

2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 42734324) has the molecular formula C26H24Cl2N4OS and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID42734324
Molecular FormulaC26H24Cl2N4OS
Molecular Weight511.48 g/mol
Exact Mass510.10
IUPAC Name2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H24Cl2N4OS/c1-18-6-5-9-22(14-18)32-24(15-19-7-3-2-4-8-19)30-31-26(32)34-17-25(33)29-13-12-20-10-11-21(27)16-23(20)28/h2-11,14,16H,12-13,15,17H2,1H3,(H,29,33)
InChIKeyNZEFISSRYHUPOC-UHFFFAOYSA-N
XLogP5.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1302920
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42734272
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 35137672
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 42734324) is 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is NZEFISSRYHUPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4OS/c1-18-6-5-9-22(14-18)32-24(15-19-7-3-2-4-8-19)30-31-26(32)34-17-25(33)29-13-12-20-10-11-21(27)16-23(20)28/h2-11,14,16H,12-13,15,17H2,1H3,(H,29,33).
What are the key properties of 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 511.48 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 42734324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).