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

C14H16F2IrN3- — CID 58162213

IUPAC3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
SMILESCn1nc(-c2[c-]cc(F)cc2F)nc1CC(C)(C)C.[Ir]
InChIInChI=1S/C14H16F2N3.Ir/c1-14(2,3)8-12-17-13(18-19(12)4)10-6-5-9(15)7-11(10)16;/h5,7H,8H2,1-4H3;/q-1;
InChIKeyOKNSPJDDYYXMNH-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.15
Rot. Bonds2

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

3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium (PubChem CID 58162213) has the molecular formula C14H16F2IrN3- and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
PubChem CID58162213
Molecular FormulaC14H16F2IrN3-
Molecular Weight456.52 g/mol
Exact Mass457.09
IUPAC Name3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
SMILESCn1nc(-c2[c-]cc(F)cc2F)nc1CC(C)(C)C.[Ir]
InChIInChI=1S/C14H16F2N3.Ir/c1-14(2,3)8-12-17-13(18-19(12)4)10-6-5-9(15)7-11(10)16;/h5,7H,8H2,1-4H3;/q-1;
InChIKeyOKNSPJDDYYXMNH-UHFFFAOYSA-N
XLogP3.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.15
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
(5S)-5-(2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(E)-prop-1-enyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138553481
(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
(5S,7S)-2-ethenyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 167297148
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
Iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162909
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium?
The IUPAC name of 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium (CID 58162213) is 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium.
What is the SMILES notation for 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium?
The canonical SMILES for 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium is Cn1nc(-c2[c-]cc(F)cc2F)nc1CC(C)(C)C.[Ir].
What is the InChIKey of 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium?
The InChIKey is OKNSPJDDYYXMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N3.Ir/c1-14(2,3)8-12-17-13(18-19(12)4)10-6-5-9(15)7-11(10)16;/h5,7H,8H2,1-4H3;/q-1;.
What are the key properties of 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium?
3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium has a molecular weight of 456.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58162213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).