3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium

C16H12BrFIrN3- — CID 155646251

IUPAC3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILESCc1cccc(C)c1-n1c(Br)nnc1-c1[c-]cccc1F.[Ir]
InChIInChI=1S/C16H12BrFN3.Ir/c1-10-6-5-7-11(2)14(10)21-15(19-20-16(21)17)12-8-3-4-9-13(12)18;/h3-7,9H,1-2H3;/q-1;
InChIKeyVYHDSTFVDAFBJF-UHFFFAOYSA-N
MW537.41 g/mol
LogP4.25
Rot. Bonds2

About 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium

3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium (PubChem CID 155646251) has the molecular formula C16H12BrFIrN3- and a molecular weight of 537.41 g/mol. Its IUPAC name is 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium
PubChem CID155646251
Molecular FormulaC16H12BrFIrN3-
Molecular Weight537.41 g/mol
Exact Mass536.98
IUPAC Name3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILESCc1cccc(C)c1-n1c(Br)nnc1-c1[c-]cccc1F.[Ir]
InChIInChI=1S/C16H12BrFN3.Ir/c1-10-6-5-7-11(2)14(10)21-15(19-20-16(21)17)12-8-3-4-9-13(12)18;/h3-7,9H,1-2H3;/q-1;
InChIKeyVYHDSTFVDAFBJF-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The IUPAC name of 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium (CID 155646251) is 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium.
What is the SMILES notation for 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The canonical SMILES for 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium is Cc1cccc(C)c1-n1c(Br)nnc1-c1[c-]cccc1F.[Ir].
What is the InChIKey of 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The InChIKey is VYHDSTFVDAFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN3.Ir/c1-10-6-5-7-11(2)14(10)21-15(19-20-16(21)17)12-8-3-4-9-13(12)18;/h3-7,9H,1-2H3;/q-1;.
What are the key properties of 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium?
3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium has a molecular weight of 537.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,6-dimethylphenyl)-5-(2-fluorobenzene-6-id-1-yl)-1,2,4-triazole;iridium is sourced from PubChem (CID 155646251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).