1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride

C27H24Cl4F2N6O — CID 54771605

About 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride

1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride (PubChem CID 54771605) has the molecular formula C27H24Cl4F2N6O and a molecular weight of 628.34 g/mol. Its IUPAC name is 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride.

Molecular Properties

• Compound Name: 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride
• PubChem CID: 54771605
• Molecular Formula: C27H24Cl4F2N6O
• Molecular Weight: 628.34 g/mol
• Exact Mass: 626.07
• IUPAC Name: 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride
• SMILES: OC(Cn1c[n+](Cc2cccc(Cl)c2)cn1)(Cn1c[n+](Cc2cccc(Cl)c2)cn1)c1ccc(F)cc1F.[Cl-].[Cl-]
• InChI: InChI=1S/C27H24Cl2F2N6O.2ClH/c28-22-5-1-3-20(9-22)12-34-16-32-36(18-34)14-27(38,25-8-7-24(30)11-26(25)31)15-37-19-35(17-33-37)13-21-4-2-6-23(29)10-21;;/h1-11,16-19,38H,12-15H2;2*1H/q+2;;/p-2
• InChIKey: VFVRURZGNGKSAD-UHFFFAOYSA-L
• XLogP: -2.07
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.34
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride?

The IUPAC name of 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride (CID 54771605) is 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride.

What is the SMILES notation for 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride?

The canonical SMILES for 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride is OC(Cn1c[n+](Cc2cccc(Cl)c2)cn1)(Cn1c[n+](Cc2cccc(Cl)c2)cn1)c1ccc(F)cc1F.[Cl-].[Cl-].

What is the InChIKey of 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride?

The InChIKey is VFVRURZGNGKSAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H24Cl2F2N6O.2ClH/c28-22-5-1-3-20(9-22)12-34-16-32-36(18-34)14-27(38,25-8-7-24(30)11-26(25)31)15-37-19-35(17-33-37)13-21-4-2-6-23(29)10-21;;/h1-11,16-19,38H,12-15H2;2*1H/q+2;;/p-2.

What are the key properties of 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride?

1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride has a molecular weight of 628.34 g/mol, XLogP of -2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-2-(2,4-difluorophenyl)propan-2-ol dichloride is sourced from PubChem (CID 54771605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).