5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole

C57H62F4Ir4N12-4 — CID 161319714

About 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole

5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole (PubChem CID 161319714) has the molecular formula C57H62F4Ir4N12-4 and a molecular weight of 1760.07 g/mol. Its IUPAC name is 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
• PubChem CID: 161319714
• Molecular Formula: C57H62F4Ir4N12-4
• Molecular Weight: 1760.07 g/mol
• Exact Mass: 1762.37
• IUPAC Name: 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
• SMILES: CCCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n(C)n1.CCCc1nc(-c2[c-]cc(F)cc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(-c2c(C)cc(C)cc2C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H22N3.C13H13F3N3.C12H13FN3.C12H14N3.4Ir/c1-5-9-18-21-20(17-10-7-6-8-11-17)23(22-18)19-15(3)12-14(2)13-16(19)4;1-3-4-11-17-12(19(2)18-11)9-5-7-10(8-6-9)13(14,15)16;1-3-4-11-14-12(16(2)15-11)9-5-7-10(13)8-6-9;1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;;;;/h6-8,10,12-13H,5,9H2,1-4H3;5,7-8H,3-4H2,1-2H3;5,7-8H,3-4H2,1-2H3;4-6,8H,3,7H2,1-2H3;;;;/q4*-1
• InChIKey: UTNCMHLLGGTADY-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.07
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?

The IUPAC name of 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole (CID 161319714) is 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole.

What is the SMILES notation for 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?

The canonical SMILES for 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole is CCCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n(C)n1.CCCc1nc(-c2[c-]cc(F)cc2)n(C)n1.CCCc1nc(-c2[c-]cccc2)n(-c2c(C)cc(C)cc2C)n1.CCCc1nc(-c2[c-]cccc2)n(C)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?

The InChIKey is UTNCMHLLGGTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3.C13H13F3N3.C12H13FN3.C12H14N3.4Ir/c1-5-9-18-21-20(17-10-7-6-8-11-17)23(22-18)19-15(3)12-14(2)13-16(19)4;1-3-4-11-17-12(19(2)18-11)9-5-7-10(8-6-9)13(14,15)16;1-3-4-11-14-12(16(2)15-11)9-5-7-10(13)8-6-9;1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;;;;/h6-8,10,12-13H,5,9H2,1-4H3;5,7-8H,3-4H2,1-2H3;5,7-8H,3-4H2,1-2H3;4-6,8H,3,7H2,1-2H3;;;;/q4*-1;;;;.

What are the key properties of 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?

5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole has a molecular weight of 1760.07 g/mol, XLogP of 12.46, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 161319714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).