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

C27H27N5O3S — CID 136792673

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136792673) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136792673
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)c1O
• InChI: InChI=1S/C27H27N5O3S/c1-4-35-23-7-5-6-21(25(23)34)16-28-29-24(33)17-36-27-31-30-26(20-12-8-18(2)9-13-20)32(27)22-14-10-19(3)11-15-22/h5-16,34H,4,17H2,1-3H3,(H,29,33)/b28-16-
• InChIKey: PBSKCVVSQAWCBT-NTFVMDSBSA-N
• XLogP: 4.90
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (CID 136792673) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is CCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)c1O.

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

The InChIKey is PBSKCVVSQAWCBT-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-4-35-23-7-5-6-21(25(23)34)16-28-29-24(33)17-36-27-31-30-26(20-12-8-18(2)9-13-20)32(27)22-14-10-19(3)11-15-22/h5-16,34H,4,17H2,1-3H3,(H,29,33)/b28-16-.

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 501.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136792673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).