4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C25H29N7O2S — CID 39008487

About 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 39008487) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 39008487
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: COc1ccccc1-n1cnn(CN2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1=S
• InChI: InChI=1S/C25H29N7O2S/c1-18-8-10-20(11-9-18)23-27-24(34-28-23)19(2)30-14-12-29(13-15-30)17-32-25(35)31(16-26-32)21-6-4-5-7-22(21)33-3/h4-11,16,19H,12-15,17H2,1-3H3/t19-/m0/s1
• InChIKey: HCKQOTOBZICOGV-IBGZPJMESA-N
• XLogP: 4.11
• TPSA: 77.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 39008487) is 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is COc1ccccc1-n1cnn(CN2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1=S.

What is the InChIKey of 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is HCKQOTOBZICOGV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-18-8-10-20(11-9-18)23-27-24(34-28-23)19(2)30-14-12-29(13-15-30)17-32-25(35)31(16-26-32)21-6-4-5-7-22(21)33-3/h4-11,16,19H,12-15,17H2,1-3H3/t19-/m0/s1.

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

4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 491.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 39008487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).