2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione

C21H23N5S2 — CID 9284684

About 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione

2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione (PubChem CID 9284684) has the molecular formula C21H23N5S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
• PubChem CID: 9284684
• Molecular Formula: C21H23N5S2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.14
• IUPAC Name: 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
• SMILES: Cc1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C21H23N5S2/c1-15(20-22-18-11-7-8-12-19(18)28-20)24(3)14-26-21(27)25(16(2)23-26)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m0/s1
• InChIKey: ANAUJXHNNDDEKX-HNNXBMFYSA-N
• XLogP: 5.03
• TPSA: 38.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione (CID 9284684) is 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione is Cc1nn(CN(C)[C@@H](C)c2nc3ccccc3s2)c(=S)n1Cc1ccccc1.

What is the InChIKey of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione?

The InChIKey is ANAUJXHNNDDEKX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5S2/c1-15(20-22-18-11-7-8-12-19(18)28-20)24(3)14-26-21(27)25(16(2)23-26)13-17-9-5-4-6-10-17/h4-12,15H,13-14H2,1-3H3/t15-/m0/s1.

What are the key properties of 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione?

2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 409.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).