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

C24H23N5O2S — CID 21371208

IUPAC2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N5O2S/c1-2-31-21-13-11-19(12-14-21)26-22(30)16-32-24-28-27-23(17-7-6-8-18(25)15-17)29(24)20-9-4-3-5-10-20/h3-15H,2,16,25H2,1H3,(H,26,30)
InChIKeyCYUFRYBRCYCFML-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.65
Rot. Bonds8

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

2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 21371208) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID21371208
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H23N5O2S/c1-2-31-21-13-11-19(12-14-21)26-22(30)16-32-24-28-27-23(17-7-6-8-18(25)15-17)29(24)20-9-4-3-5-10-20/h3-15H,2,16,25H2,1H3,(H,26,30)
InChIKeyCYUFRYBRCYCFML-UHFFFAOYSA-N
XLogP4.65
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3297869
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2044726
2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1260065
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 21371208) is 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(-c3cccc(N)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is CYUFRYBRCYCFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-2-31-21-13-11-19(12-14-21)26-22(30)16-32-24-28-27-23(17-7-6-8-18(25)15-17)29(24)20-9-4-3-5-10-20/h3-15H,2,16,25H2,1H3,(H,26,30).
What are the key properties of 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 445.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 21371208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).