2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C19H20N4O3S — CID 2437246

IUPAC2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)n[nH]c2=O)cc1
InChIInChI=1S/C19H20N4O3S/c1-3-26-15-10-8-14(9-11-15)23-18(25)21-22-19(23)27-12-17(24)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHVUFFUHVUGMPTB-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.00
Rot. Bonds7

About 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 2437246) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID2437246
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)n[nH]c2=O)cc1
InChIInChI=1S/C19H20N4O3S/c1-3-26-15-10-8-14(9-11-15)23-18(25)21-22-19(23)27-12-17(24)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHVUFFUHVUGMPTB-UHFFFAOYSA-N
XLogP3.00
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 2437246) is 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)n[nH]c2=O)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is HVUFFUHVUGMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-26-15-10-8-14(9-11-15)23-18(25)21-22-19(23)27-12-17(24)20-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 2437246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).