2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

C26H25N5O3S — CID 6865402

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25N5O3S/c1-18-9-11-19(12-10-18)16-27-28-24(32)17-35-26-30-29-25(31(26)21-7-5-4-6-8-21)20-13-14-22(33-2)23(15-20)34-3/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+
InChIKeyWKQRDLNHEOMQNJ-JVWAILMASA-N
MW487.59 g/mol
LogP4.50
Rot. Bonds9

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 6865402) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID6865402
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25N5O3S/c1-18-9-11-19(12-10-18)16-27-28-24(32)17-35-26-30-29-25(31(26)21-7-5-4-6-8-21)20-13-14-22(33-2)23(15-20)34-3/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+
InChIKeyWKQRDLNHEOMQNJ-JVWAILMASA-N
XLogP4.50
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.50
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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6865901
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6865964
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6866910
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642323
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6887688
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868095
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6878729
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
CID 6887297
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (CID 6865402) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)cc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is WKQRDLNHEOMQNJ-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-18-9-11-19(12-10-18)16-27-28-24(32)17-35-26-30-29-25(31(26)21-7-5-4-6-8-21)20-13-14-22(33-2)23(15-20)34-3/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 487.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6865402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).