2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C27H26N6O3S — CID 136757829

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136757829) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 136757829
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)c1O
• InChI: InChI=1S/C27H26N6O3S/c1-3-7-19-8-5-9-20(25(19)35)17-29-30-24(34)18-37-27-32-31-26(21-10-6-15-28-16-21)33(27)22-11-13-23(14-12-22)36-4-2/h3,5-6,8-17,35H,1,4,7,18H2,2H3,(H,30,34)/b29-17-
• InChIKey: KPADMOMPXKLBDF-RHANQZHGSA-N
• XLogP: 4.40
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136757829) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)c1O.

What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The InChIKey is KPADMOMPXKLBDF-RHANQZHGSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-3-7-19-8-5-9-20(25(19)35)17-29-30-24(34)18-37-27-32-31-26(21-10-6-15-28-16-21)33(27)22-11-13-23(14-12-22)36-4-2/h3,5-6,8-17,35H,1,4,7,18H2,2H3,(H,30,34)/b29-17-.

What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 514.61 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136757829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).