2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H23ClN6S — CID 27366614

About 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 27366614) has the molecular formula C21H23ClN6S and a molecular weight of 426.98 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• PubChem CID: 27366614
• Molecular Formula: C21H23ClN6S
• Molecular Weight: 426.98 g/mol
• Exact Mass: 426.14
• IUPAC Name: 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
• SMILES: S=c1n(CN2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccncc2)n1C1CC1
• InChI: InChI=1S/C21H23ClN6S/c22-17-2-1-3-19(14-17)26-12-10-25(11-13-26)15-27-21(29)28(18-4-5-18)20(24-27)16-6-8-23-9-7-16/h1-3,6-9,14,18H,4-5,10-13,15H2
• InChIKey: HERXNRACWKCELX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 42.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.98
LogP ≤ 5	4.24
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-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 27366614) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCN(c3cccc(Cl)c3)CC2)nc(-c2ccncc2)n1C1CC1.

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

The InChIKey is HERXNRACWKCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6S/c22-17-2-1-3-19(14-17)26-12-10-25(11-13-26)15-27-21(29)28(18-4-5-18)20(24-27)16-6-8-23-9-7-16/h1-3,6-9,14,18H,4-5,10-13,15H2.

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

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 426.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27366614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).