2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide

C25H24N4OS — CID 46288517

IUPAC2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cc1nnc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H24N4OS/c1-2-20-13-9-10-16-22(20)26-24(30)17-23-27-28-25(29(23)21-14-7-4-8-15-21)31-18-19-11-5-3-6-12-19/h3-16H,2,17-18H2,1H3,(H,26,30)
InChIKeyKZDMOONSAGRHFG-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.30
Rot. Bonds8

About 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide

2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide (PubChem CID 46288517) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
PubChem CID46288517
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cc1nnc(SCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H24N4OS/c1-2-20-13-9-10-16-22(20)26-24(30)17-23-27-28-25(29(23)21-14-7-4-8-15-21)31-18-19-11-5-3-6-12-19/h3-16H,2,17-18H2,1H3,(H,26,30)
InChIKeyKZDMOONSAGRHFG-UHFFFAOYSA-N
XLogP5.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1303761
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
2-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019223
N-(2-ethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013055
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
N-(2-acetylphenyl)-4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51492550
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 126111225

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide (CID 46288517) is 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)Cc1nnc(SCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide?
The InChIKey is KZDMOONSAGRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-2-20-13-9-10-16-22(20)26-24(30)17-23-27-28-25(29(23)21-14-7-4-8-15-21)31-18-19-11-5-3-6-12-19/h3-16H,2,17-18H2,1H3,(H,26,30).
What are the key properties of 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide?
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide has a molecular weight of 428.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 46288517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).