2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

C23H27N5O5S — CID 135605905

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N5O5S/c1-6-28-22(16-8-10-18(31-3)20(12-16)33-5)26-27-23(28)34-13-21(30)25-24-14(2)15-7-9-17(29)19(11-15)32-4/h7-12,29H,6,13H2,1-5H3,(H,25,30)/b24-14+
InChIKeyIVMTZIVOVSWTJE-ZVHZXABRSA-N
MW485.57 g/mol
LogP3.33
Rot. Bonds10

About 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 135605905) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID135605905
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N5O5S/c1-6-28-22(16-8-10-18(31-3)20(12-16)33-5)26-27-23(28)34-13-21(30)25-24-14(2)15-7-9-17(29)19(11-15)32-4/h7-12,29H,6,13H2,1-5H3,(H,25,30)/b24-14+
InChIKeyIVMTZIVOVSWTJE-ZVHZXABRSA-N
XLogP3.33
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641719
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641661
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6134186
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 3524049
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642090
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 136757662
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135635829
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6372520
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3786570

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (CID 135605905) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is IVMTZIVOVSWTJE-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-6-28-22(16-8-10-18(31-3)20(12-16)33-5)26-27-23(28)34-13-21(30)25-24-14(2)15-7-9-17(29)19(11-15)32-4/h7-12,29H,6,13H2,1-5H3,(H,25,30)/b24-14+.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 485.57 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).