N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27N5O3S — CID 1394883

About N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1394883) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 1394883
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N5O3S/c1-18-5-7-21(8-6-18)26-30-31-27(32(26)22-11-15-24(35-4)16-12-22)36-17-25(33)29-28-19(2)20-9-13-23(34-3)14-10-20/h5-16H,17H2,1-4H3,(H,29,33)
• InChIKey: RBWUJIWFCJHZEB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• 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	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1394883) is N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

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

What are the key properties of N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 501.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1394883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).