3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C23H21N5O2S — CID 3739954

About 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3739954) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 3739954
• Molecular Formula: C23H21N5O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.14
• IUPAC Name: 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2cccc(Oc3ccccc3)c2)cc1
• InChI: InChI=1S/C23H21N5O2S/c1-2-29-19-13-11-18(12-14-19)22-25-26-23(31)28(22)27-24-16-17-7-6-10-21(15-17)30-20-8-4-3-5-9-20/h3-16,27H,2H2,1H3,(H,26,31)
• InChIKey: MHRQKVCTWPPXLV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 76.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.38
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 3739954) is 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2cccc(Oc3ccccc3)c2)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is MHRQKVCTWPPXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-2-29-19-13-11-18(12-14-19)22-25-26-23(31)28(22)27-24-16-17-7-6-10-21(15-17)30-20-8-4-3-5-9-20/h3-16,27H,2H2,1H3,(H,26,31).

What are the key properties of 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?

3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 431.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-4-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3739954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).