3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C22H28N6S — CID 9293677

About 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9293677) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 9293677
• Molecular Formula: C22H28N6S
• Molecular Weight: 408.58 g/mol
• Exact Mass: 408.21
• IUPAC Name: 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=N\n1c(CCC2CCCCC2)n[nH]c1=S
• InChI: InChI=1S/C22H28N6S/c1-16-20(17(2)27(26-16)19-11-7-4-8-12-19)15-23-28-21(24-25-22(28)29)14-13-18-9-5-3-6-10-18/h4,7-8,11-12,15,18H,3,5-6,9-10,13-14H2,1-2H3,(H,25,29)/b23-15-
• InChIKey: JIMARDMDGSDTGA-HAHDFKILSA-N
• XLogP: 5.14
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9293677) is 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)c(C)c1/C=N\n1c(CCC2CCCCC2)n[nH]c1=S.

What is the InChIKey of 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is JIMARDMDGSDTGA-HAHDFKILSA-N. The full InChI is InChI=1S/C22H28N6S/c1-16-20(17(2)27(26-16)19-11-7-4-8-12-19)15-23-28-21(24-25-22(28)29)14-13-18-9-5-3-6-10-18/h4,7-8,11-12,15,18H,3,5-6,9-10,13-14H2,1-2H3,(H,25,29)/b23-15-.

What are the key properties of 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 408.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclohexylethyl)-4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9293677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).