N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N5O4S — CID 136792665

About N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136792665) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 136792665
• Molecular Formula: C22H25N5O4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c1O
• InChI: InChI=1S/C22H25N5O4S/c1-4-27-21(15-9-11-17(30-3)12-10-15)25-26-22(27)32-14-19(28)24-23-13-16-7-6-8-18(20(16)29)31-5-2/h6-13,29H,4-5,14H2,1-3H3,(H,24,28)/b23-13-
• InChIKey: KRZAASGYOGUQOV-QRVIBDJDSA-N
• XLogP: 3.32
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.32
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136792665) is N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c1O.

What is the InChIKey of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KRZAASGYOGUQOV-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-27-21(15-9-11-17(30-3)12-10-15)25-26-22(27)32-14-19(28)24-23-13-16-7-6-8-18(20(16)29)31-5-2/h6-13,29H,4-5,14H2,1-3H3,(H,24,28)/b23-13-.

What are the key properties of N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136792665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).