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

C32H29N5O2S — CID 6132972

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

2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide (PubChem CID 6132972) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
• PubChem CID: 6132972
• Molecular Formula: C32H29N5O2S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H29N5O2S/c1-22-9-11-27(12-10-22)31-35-36-32(37(31)28-17-19-29(39-3)20-18-28)40-21-30(38)34-33-23(2)24-13-15-26(16-14-24)25-7-5-4-6-8-25/h4-20H,21H2,1-3H3,(H,34,38)/b33-23+
• InChIKey: JBVORMIXRUMKNE-GZZLJNBRSA-N
• XLogP: 6.55
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide (CID 6132972) is 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C(\C)c3ccc(-c4ccccc4)cc3)nnc2-c2ccc(C)cc2)cc1.

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

The InChIKey is JBVORMIXRUMKNE-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H29N5O2S/c1-22-9-11-27(12-10-22)31-35-36-32(37(31)28-17-19-29(39-3)20-18-28)40-21-30(38)34-33-23(2)24-13-15-26(16-14-24)25-7-5-4-6-8-25/h4-20H,21H2,1-3H3,(H,34,38)/b33-23+.

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

2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide has a molecular weight of 547.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6132972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).