3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane

C23H33N3OS — CID 143627785

About 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane

3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane (PubChem CID 143627785) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane.

Molecular Properties

• Compound Name: 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane
• PubChem CID: 143627785
• Molecular Formula: C23H33N3OS
• Molecular Weight: 399.60 g/mol
• Exact Mass: 399.23
• IUPAC Name: 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane
• SMILES: C/C=C(/O)C/C(=C\CC)c1n[nH]c(=S)n1C1CCCc2ccccc21.CCC
• InChI: InChI=1S/C20H25N3OS.C3H8/c1-3-8-15(13-16(24)4-2)19-21-22-20(25)23(19)18-12-7-10-14-9-5-6-11-17(14)18;1-3-2/h4-6,8-9,11,18,24H,3,7,10,12-13H2,1-2H3,(H,22,25);3H2,1-2H3/b15-8+,16-4+
• InChIKey: KYBZAIAXVFGAGL-FVUOUHJHSA-N
• XLogP: 6.93
• TPSA: 53.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.60
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane?

The IUPAC name of 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane (CID 143627785) is 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane.

What is the SMILES notation for 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane?

The canonical SMILES for 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane is C/C=C(/O)C/C(=C\CC)c1n[nH]c(=S)n1C1CCCc2ccccc21.CCC.

What is the InChIKey of 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane?

The InChIKey is KYBZAIAXVFGAGL-FVUOUHJHSA-N. The full InChI is InChI=1S/C20H25N3OS.C3H8/c1-3-8-15(13-16(24)4-2)19-21-22-20(25)23(19)18-12-7-10-14-9-5-6-11-17(14)18;1-3-2/h4-6,8-9,11,18,24H,3,7,10,12-13H2,1-2H3,(H,22,25);3H2,1-2H3/b15-8+,16-4+;.

What are the key properties of 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane?

3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane has a molecular weight of 399.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,6E)-6-hydroxyocta-3,6-dien-4-yl]-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;propane is sourced from PubChem (CID 143627785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).