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

C20H21FN4OS — CID 40583459

IUPAC2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H21FN4OS/c1-14-3-8-18(15(2)11-14)25-13-23-24-20(25)27-12-19(26)22-10-9-16-4-6-17(21)7-5-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyNAOMKGFUKCGTKI-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.47
Rot. Bonds7

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

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 40583459) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID40583459
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C20H21FN4OS/c1-14-3-8-18(15(2)11-14)25-13-23-24-20(25)27-12-19(26)22-10-9-16-4-6-17(21)7-5-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyNAOMKGFUKCGTKI-UHFFFAOYSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33294405
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 31652043
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 40583459) is 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is NAOMKGFUKCGTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-14-3-8-18(15(2)11-14)25-13-23-24-20(25)27-12-19(26)22-10-9-16-4-6-17(21)7-5-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 3.47, 7 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-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 40583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).