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

C23H27FN6S2 — CID 98446217

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

2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (PubChem CID 98446217) has the molecular formula C23H27FN6S2 and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
• PubChem CID: 98446217
• Molecular Formula: C23H27FN6S2
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.17
• IUPAC Name: 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione
• SMILES: C[C@H](c1nc2ccccc2s1)N(C)Cn1nc([C@H](C)N(C)C)n(-c2ccc(F)cc2)c1=S
• InChI: InChI=1S/C23H27FN6S2/c1-15(27(3)4)21-26-29(23(31)30(21)18-12-10-17(24)11-13-18)14-28(5)16(2)22-25-19-8-6-7-9-20(19)32-22/h6-13,15-16H,14H2,1-5H3/t15-,16+/m0/s1
• InChIKey: WSEKAOIJNLNYJY-JKSUJKDBSA-N
• XLogP: 5.43
• TPSA: 42.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.43
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-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione (CID 98446217) is 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is C[C@H](c1nc2ccccc2s1)N(C)Cn1nc([C@H](C)N(C)C)n(-c2ccc(F)cc2)c1=S.

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

The InChIKey is WSEKAOIJNLNYJY-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27FN6S2/c1-15(27(3)4)21-26-29(23(31)30(21)18-12-10-17(24)11-13-18)14-28(5)16(2)22-25-19-8-6-7-9-20(19)32-22/h6-13,15-16H,14H2,1-5H3/t15-,16+/m0/s1.

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

2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione has a molecular weight of 470.64 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 98446217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).