2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide

C27H27N5O2S — CID 6879643

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 6879643) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 6879643
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H27N5O2S/c1-27(2,3)21-14-12-20(13-15-21)25-30-31-26(32(25)22-9-5-4-6-10-22)35-18-24(34)29-28-17-19-8-7-11-23(33)16-19/h4-17,33H,18H2,1-3H3,(H,29,34)/b28-17+
• InChIKey: ZNEZNZJRCMGXQJ-OGLMXYFKSA-N
• XLogP: 5.18
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide (CID 6879643) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccccc2)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is ZNEZNZJRCMGXQJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-27(2,3)21-14-12-20(13-15-21)25-30-31-26(32(25)22-9-5-4-6-10-22)35-18-24(34)29-28-17-19-8-7-11-23(33)16-19/h4-17,33H,18H2,1-3H3,(H,29,34)/b28-17+.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 485.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6879643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).