2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C23H20N6O2S — CID 6872292

IUPAC2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20N6O2S/c1-31-20-12-10-17(11-13-20)22-27-28-23(29(22)19-8-3-2-4-9-19)32-16-21(30)26-25-15-18-7-5-6-14-24-18/h2-15H,16H2,1H3,(H,26,30)/b25-15+
InChIKeyCDGDMUVGYHRDBT-MFKUBSTISA-N
MW444.52 g/mol
LogP3.58
Rot. Bonds8

About 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6872292) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6872292
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20N6O2S/c1-31-20-12-10-17(11-13-20)22-27-28-23(29(22)19-8-3-2-4-9-19)32-16-21(30)26-25-15-18-7-5-6-14-24-18/h2-15H,16H2,1H3,(H,26,30)/b25-15+
InChIKeyCDGDMUVGYHRDBT-MFKUBSTISA-N
XLogP3.58
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884006
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6872291
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6864465
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1414553
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6863439
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1125326
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016
4-[[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 1401780

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6872292) is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is CDGDMUVGYHRDBT-MFKUBSTISA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-31-20-12-10-17(11-13-20)22-27-28-23(29(22)19-8-3-2-4-9-19)32-16-21(30)26-25-15-18-7-5-6-14-24-18/h2-15H,16H2,1H3,(H,26,30)/b25-15+.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 444.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6872292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).