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

C25H23N5O4S — CID 1414887

IUPACN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)c(OC)c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O4S/c1-33-20-11-9-19(10-12-20)30-24(18-6-4-3-5-7-18)28-29-25(30)35-16-23(32)27-26-15-17-8-13-21(31)22(14-17)34-2/h3-15,31H,16H2,1-2H3,(H,27,32)
InChIKeyDXTLGTDHGWGLIA-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.90
Rot. Bonds9

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

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1414887) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1414887
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)c(OC)c3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O4S/c1-33-20-11-9-19(10-12-20)30-24(18-6-4-3-5-7-18)28-29-25(30)35-16-23(32)27-26-15-17-8-13-21(31)22(14-17)34-2/h3-15,31H,16H2,1-2H3,(H,27,32)
InChIKeyDXTLGTDHGWGLIA-UHFFFAOYSA-N
XLogP3.90
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642097
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757688
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136758788
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1125326
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4091787
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3993308
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
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1027730
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1414887) is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3ccc(O)c(OC)c3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DXTLGTDHGWGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-33-20-11-9-19(10-12-20)30-24(18-6-4-3-5-7-18)28-29-25(30)35-16-23(32)27-26-15-17-8-13-21(31)22(14-17)34-2/h3-15,31H,16H2,1-2H3,(H,27,32).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1414887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).