N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C27H24N8O3S — CID 17047919

About N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17047919) has the molecular formula C27H24N8O3S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 17047919
• Molecular Formula: C27H24N8O3S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.17
• IUPAC Name: N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1OCn1cccn1
• InChI: InChI=1S/C27H24N8O3S/c1-37-23-11-10-20(15-24(23)38-19-34-14-6-13-30-34)16-29-31-25(36)18-39-27-33-32-26(21-7-5-12-28-17-21)35(27)22-8-3-2-4-9-22/h2-17H,18-19H2,1H3,(H,31,36)/b29-16+
• InChIKey: FCOZNTSSWARPPX-MUFRIFMGSA-N
• XLogP: 3.81
• TPSA: 121.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17047919) is N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1OCn1cccn1.

What is the InChIKey of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is FCOZNTSSWARPPX-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H24N8O3S/c1-37-23-11-10-20(15-24(23)38-19-34-14-6-13-30-34)16-29-31-25(36)18-39-27-33-32-26(21-7-5-12-28-17-21)35(27)22-8-3-2-4-9-22/h2-17H,18-19H2,1H3,(H,31,36)/b29-16+.

What are the key properties of N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 540.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17047919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).