2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide

C21H24N4O2S — CID 86822587

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
SMILESCCOCc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-3-27-14-18-11-7-8-12-19(18)22-20(26)15-28-21-24-23-16(2)25(21)13-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyQASMEMYMMAPJMY-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.90
Rot. Bonds9

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide (PubChem CID 86822587) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
PubChem CID86822587
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide
SMILESCCOCc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-3-27-14-18-11-7-8-12-19(18)22-20(26)15-28-21-24-23-16(2)25(21)13-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyQASMEMYMMAPJMY-UHFFFAOYSA-N
XLogP3.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 1151547
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 35625345
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 31242447
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide (CID 86822587) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide is CCOCc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide?
The InChIKey is QASMEMYMMAPJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-27-14-18-11-7-8-12-19(18)22-20(26)15-28-21-24-23-16(2)25(21)13-17-9-5-4-6-10-17/h4-12H,3,13-15H2,1-2H3,(H,22,26).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(ethoxymethyl)phenyl]acetamide is sourced from PubChem (CID 86822587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).