2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

C27H36N6OS — CID 41114999

About 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 41114999) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
• PubChem CID: 41114999
• Molecular Formula: C27H36N6OS
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
• SMILES: CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@H]3CCCC[C@@H]3C)c2=S)CC1
• InChI: InChI=1S/C27H36N6OS/c1-3-34-25-13-7-6-12-24(25)31-17-15-30(16-18-31)20-32-27(35)33(23-11-5-4-9-21(23)2)26(29-32)22-10-8-14-28-19-22/h6-8,10,12-14,19,21,23H,3-5,9,11,15-18,20H2,1-2H3/t21-,23-/m0/s1
• InChIKey: MLIPDVPDLXZUHZ-GMAHTHKFSA-N
• XLogP: 5.41
• TPSA: 51.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.41
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 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 41114999) is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is CCOc1ccccc1N1CCN(Cn2nc(-c3cccnc3)n([C@H]3CCCC[C@@H]3C)c2=S)CC1.

What is the InChIKey of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The InChIKey is MLIPDVPDLXZUHZ-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-3-34-25-13-7-6-12-24(25)31-17-15-30(16-18-31)20-32-27(35)33(23-11-5-4-9-21(23)2)26(29-32)22-10-8-14-28-19-22/h6-8,10,12-14,19,21,23H,3-5,9,11,15-18,20H2,1-2H3/t21-,23-/m0/s1.

What are the key properties of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 492.69 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 41114999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).