4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C20H30N4OS — CID 136873871

About 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136873871) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 136873871
• Molecular Formula: C20H30N4OS
• Molecular Weight: 374.55 g/mol
• Exact Mass: 374.21
• IUPAC Name: 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCc1n[nH]c(=S)n1/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C20H30N4OS/c1-8-9-16-22-23-18(26)24(16)21-12-13-10-14(19(2,3)4)17(25)15(11-13)20(5,6)7/h10-12,25H,8-9H2,1-7H3,(H,23,26)/b21-12-
• InChIKey: AGWOSXSDXZJIQP-MTJSOVHGSA-N
• XLogP: 5.08
• TPSA: 66.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 136873871) is 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1/N=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?

The InChIKey is AGWOSXSDXZJIQP-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-8-9-16-22-23-18(26)24(16)21-12-13-10-14(19(2,3)4)17(25)15(11-13)20(5,6)7/h10-12,25H,8-9H2,1-7H3,(H,23,26)/b21-12-.

What are the key properties of 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 374.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).