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

C25H23ClN4O2S — CID 1071740

IUPAC2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-2-32-20-14-12-19(13-15-20)30-23(16-18-8-4-3-5-9-18)28-29-25(30)33-17-24(31)27-22-11-7-6-10-21(22)26/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyFTBDZTYCBPHCCM-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.64
Rot. Bonds9

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

2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 1071740) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID1071740
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN4O2S/c1-2-32-20-14-12-19(13-15-20)30-23(16-18-8-4-3-5-9-18)28-29-25(30)33-17-24(31)27-22-11-7-6-10-21(22)26/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyFTBDZTYCBPHCCM-UHFFFAOYSA-N
XLogP5.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154564
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 126107151
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-(3-methoxyphenyl)acetamide
CID 2376342
N-(2,4-dichlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2030770
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-bromo-2-(trifluoromethyl)phenyl]acetamide
CID 126110342
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 978975
2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126096035
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 5194143

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 1071740) is 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is FTBDZTYCBPHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-2-32-20-14-12-19(13-15-20)30-23(16-18-8-4-3-5-9-18)28-29-25(30)33-17-24(31)27-22-11-7-6-10-21(22)26/h3-15H,2,16-17H2,1H3,(H,27,31).
What are the key properties of 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 479.01 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 1071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).