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

C12H11BrF2IrN3- — CID 59165279

IUPAC3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium
SMILESCC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[Ir]
InChIInChI=1S/C12H11BrF2N3.Ir/c1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;/h3,5,7H,6H2,1-2H3;/q-1;
InChIKeyGXAMZMFVXHHZKI-UHFFFAOYSA-N
MW507.36 g/mol
LogP3.44
Rot. Bonds3

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

3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium (PubChem CID 59165279) has the molecular formula C12H11BrF2IrN3- and a molecular weight of 507.36 g/mol. Its IUPAC name is 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium
PubChem CID59165279
Molecular FormulaC12H11BrF2IrN3-
Molecular Weight507.36 g/mol
Exact Mass506.97
IUPAC Name3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium
SMILESCC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[Ir]
InChIInChI=1S/C12H11BrF2N3.Ir/c1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;/h3,5,7H,6H2,1-2H3;/q-1;
InChIKeyGXAMZMFVXHHZKI-UHFFFAOYSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 53.44
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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Related Compounds

3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58426455
(7S)-7-[(2Z,4Z)-4,5-difluorohepta-2,4,6-trien-3-yl]-2-ethenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 143770195
Iridium;1-methyl-3-phenyl-1,2,4-triazole
CID 57703189
3-(2,4-Difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
CID 58162213
Iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162909
Iridium;4-(2-methylpropyl)-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58240257
3,4-Dimethyl-5-phenyl-1,2,4-triazole;iridium
CID 58240266
Iridium;3-methyl-4-(2-methylpropyl)-5-phenyl-1,2,4-triazole
CID 58240275
3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium
CID 58792964
5-(2,4-Difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
CID 59165289
1,3-Dimethyl-5-phenyl-1,2,4-triazole;iridium
CID 59661674
Lawrencium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 70917337

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium?
The IUPAC name of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium (CID 59165279) is 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium.
What is the SMILES notation for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium?
The canonical SMILES for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium is CC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[Ir].
What is the InChIKey of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium?
The InChIKey is GXAMZMFVXHHZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N3.Ir/c1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;/h3,5,7H,6H2,1-2H3;/q-1;.
What are the key properties of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium?
3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium has a molecular weight of 507.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium is sourced from PubChem (CID 59165279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).