2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H25ClN6S2 — CID 34890152

About 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 34890152) has the molecular formula C23H25ClN6S2 and a molecular weight of 485.08 g/mol. Its IUPAC name is 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• PubChem CID: 34890152
• Molecular Formula: C23H25ClN6S2
• Molecular Weight: 485.08 g/mol
• Exact Mass: 484.13
• IUPAC Name: 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• SMILES: CCCn1c(-c2ccncc2)nn(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1=S
• InChI: InChI=1S/C23H25ClN6S2/c1-2-11-29-21(16-5-9-25-10-6-16)27-30(23(29)31)15-28-12-7-17(8-13-28)22-26-19-14-18(24)3-4-20(19)32-22/h3-6,9-10,14,17H,2,7-8,11-13,15H2,1H3
• InChIKey: WZFZLIHCADZGFC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 51.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.08
LogP ≤ 5	5.99
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-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 34890152) is 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1=S.

What is the InChIKey of 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The InChIKey is WZFZLIHCADZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6S2/c1-2-11-29-21(16-5-9-25-10-6-16)27-30(23(29)31)15-28-12-7-17(8-13-28)22-26-19-14-18(24)3-4-20(19)32-22/h3-6,9-10,14,17H,2,7-8,11-13,15H2,1H3.

What are the key properties of 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 485.08 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 34890152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).