2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C25H24N6O3S — CID 135685237

IUPAC2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C25H24N6O3S/c1-34-21-12-13-22(32)18(14-21)15-27-29-24(33)17-35-25-30-28-23(16-26-19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15,26,32H,16-17H2,1H3,(H,29,33)/b27-15+
InChIKeyIHJSFDJDAZRVRU-JFLMPSFJSA-N
MW488.57 g/mol
LogP3.84
Rot. Bonds10

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

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135685237) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID135685237
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C25H24N6O3S/c1-34-21-12-13-22(32)18(14-21)15-27-29-24(33)17-35-25-30-28-23(16-26-19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15,26,32H,16-17H2,1H3,(H,29,33)/b27-15+
InChIKeyIHJSFDJDAZRVRU-JFLMPSFJSA-N
XLogP3.84
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1027730
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
2-anilino-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136662896
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 6873849
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17047875
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6873867
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1136030
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1028052
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 4764951

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 135685237) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(CNc3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is IHJSFDJDAZRVRU-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-34-21-12-13-22(32)18(14-21)15-27-29-24(33)17-35-25-30-28-23(16-26-19-8-4-2-5-9-19)31(25)20-10-6-3-7-11-20/h2-15,26,32H,16-17H2,1H3,(H,29,33)/b27-15+.
What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 488.57 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135685237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).