(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine

C14H12ClFN6 — CID 9244521

About (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine

(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 9244521) has the molecular formula C14H12ClFN6 and a molecular weight of 318.74 g/mol. Its IUPAC name is (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 9244521
• Molecular Formula: C14H12ClFN6
• Molecular Weight: 318.74 g/mol
• Exact Mass: 318.08
• IUPAC Name: (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine
• SMILES: Cc1cc(C)n(-c2nncn2/N=C\c2c(F)cccc2Cl)n1
• InChI: InChI=1S/C14H12ClFN6/c1-9-6-10(2)22(20-9)14-19-17-8-21(14)18-7-11-12(15)4-3-5-13(11)16/h3-8H,1-2H3/b18-7-
• InChIKey: AGCOQLIXSRLFTC-WSVATBPTSA-N
• XLogP: 2.76
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.74
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine (CID 9244521) is (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is Cc1cc(C)n(-c2nncn2/N=C\c2c(F)cccc2Cl)n1.

What is the InChIKey of (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?

The InChIKey is AGCOQLIXSRLFTC-WSVATBPTSA-N. The full InChI is InChI=1S/C14H12ClFN6/c1-9-6-10(2)22(20-9)14-19-17-8-21(14)18-7-11-12(15)4-3-5-13(11)16/h3-8H,1-2H3/b18-7-.

What are the key properties of (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine?

(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 318.74 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 9244521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).