2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C30H31N5O2S — CID 136792603

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136792603) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 136792603
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1O
• InChI: InChI=1S/C30H31N5O2S/c1-5-10-21-11-9-12-23(27(21)37)19-31-32-26(36)20-38-29-34-33-28(35(29)25-13-7-6-8-14-25)22-15-17-24(18-16-22)30(2,3)4/h5-9,11-19,37H,1,10,20H2,2-4H3,(H,32,36)/b31-19-
• InChIKey: QHLMCQRYCCDVGG-DXJNIWACSA-N
• XLogP: 5.91
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136792603) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1O.

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

The InChIKey is QHLMCQRYCCDVGG-DXJNIWACSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-5-10-21-11-9-12-23(27(21)37)19-31-32-26(36)20-38-29-34-33-28(35(29)25-13-7-6-8-14-25)22-15-17-24(18-16-22)30(2,3)4/h5-9,11-19,37H,1,10,20H2,2-4H3,(H,32,36)/b31-19-.

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 525.68 g/mol, XLogP of 5.91, 9 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-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136792603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).