4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C30H35N5O2S — CID 5237304

About 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 5237304) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 5237304
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: CCc1ccc(OCc2nn(CN3CCN(c4ccccc4OC)CC3)c(=S)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C30H35N5O2S/c1-3-24-13-15-26(16-14-24)37-22-29-31-35(30(38)34(29)21-25-9-5-4-6-10-25)23-32-17-19-33(20-18-32)27-11-7-8-12-28(27)36-2/h4-16H,3,17-23H2,1-2H3
• InChIKey: VCVRIZTVYLJJLP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 47.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 5237304) is 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is CCc1ccc(OCc2nn(CN3CCN(c4ccccc4OC)CC3)c(=S)n2Cc2ccccc2)cc1.

What is the InChIKey of 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is VCVRIZTVYLJJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-3-24-13-15-26(16-14-24)37-22-29-31-35(30(38)34(29)21-25-9-5-4-6-10-25)23-32-17-19-33(20-18-32)27-11-7-8-12-28(27)36-2/h4-16H,3,17-23H2,1-2H3.

What are the key properties of 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 529.71 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 5237304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).