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

C21H26N6S2 — CID 39999890

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

4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 39999890) has the molecular formula C21H26N6S2 and a molecular weight of 426.62 g/mol. Its IUPAC name is 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 39999890
• Molecular Formula: C21H26N6S2
• Molecular Weight: 426.62 g/mol
• Exact Mass: 426.17
• IUPAC Name: 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cc1nn(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(=S)n1C1CC1
• InChI: InChI=1S/C21H26N6S2/c1-16-23-26(21(28)27(16)19-7-8-19)15-25-11-9-24(10-12-25)13-18-14-29-20(22-18)17-5-3-2-4-6-17/h2-6,14,19H,7-13,15H2,1H3
• InChIKey: SANSOSIHHQAIOH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 42.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.62
LogP ≤ 5	3.96
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 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 39999890) is 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(=S)n1C1CC1.

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

The InChIKey is SANSOSIHHQAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S2/c1-16-23-26(21(28)27(16)19-7-8-19)15-25-11-9-24(10-12-25)13-18-14-29-20(22-18)17-5-3-2-4-6-17/h2-6,14,19H,7-13,15H2,1H3.

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

4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 426.62 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 39999890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).