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

C12H12F2IrN3- — CID 59165289

IUPAC5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
SMILESCCCc1nc(-c2[c-]cc(F)cc2F)n(C)n1.[Ir]
InChIInChI=1S/C12H12F2N3.Ir/c1-3-4-11-15-12(17(2)16-11)9-6-5-8(13)7-10(9)14;/h5,7H,3-4H2,1-2H3;/q-1;
InChIKeyZJTLIUCNHZBULT-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.51
Rot. Bonds3

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

5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium (PubChem CID 59165289) has the molecular formula C12H12F2IrN3- and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
PubChem CID59165289
Molecular FormulaC12H12F2IrN3-
Molecular Weight428.46 g/mol
Exact Mass429.06
IUPAC Name5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
SMILESCCCc1nc(-c2[c-]cc(F)cc2F)n(C)n1.[Ir]
InChIInChI=1S/C12H12F2N3.Ir/c1-3-4-11-15-12(17(2)16-11)9-6-5-8(13)7-10(9)14;/h5,7H,3-4H2,1-2H3;/q-1;
InChIKeyZJTLIUCNHZBULT-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.51
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

4-Tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426447
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
7,7-difluoro-2-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole
CID 167297193
7-fluoro-5-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297364
Iridium;1-methyl-3-phenyl-1,2,4-triazole
CID 57703189
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
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
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Iridium;3-phenyl-4,5-dipropyl-1,2,4-triazole
CID 58240206
Iridium;4-(2-methylpropyl)-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58240257

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium?
The IUPAC name of 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium (CID 59165289) is 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium.
What is the SMILES notation for 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium?
The canonical SMILES for 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium is CCCc1nc(-c2[c-]cc(F)cc2F)n(C)n1.[Ir].
What is the InChIKey of 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium?
The InChIKey is ZJTLIUCNHZBULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N3.Ir/c1-3-4-11-15-12(17(2)16-11)9-6-5-8(13)7-10(9)14;/h5,7H,3-4H2,1-2H3;/q-1;.
What are the key properties of 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium?
5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium has a molecular weight of 428.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium is sourced from PubChem (CID 59165289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).