4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium

C14H16F2IrN3- — CID 58426447

IUPAC4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
SMILESCC(F)(F)c1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir]
InChIInChI=1S/C14H16F2N3.Ir/c1-13(2,3)19-11(10-8-6-5-7-9-10)17-18-12(19)14(4,15)16;/h5-8H,1-4H3;/q-1;
InChIKeyOYNAEZHROYGSMV-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.61
Rot. Bonds2

About 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium

4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium (PubChem CID 58426447) has the molecular formula C14H16F2IrN3- and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
PubChem CID58426447
Molecular FormulaC14H16F2IrN3-
Molecular Weight456.52 g/mol
Exact Mass457.09
IUPAC Name4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
SMILESCC(F)(F)c1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir]
InChIInChI=1S/C14H16F2N3.Ir/c1-13(2,3)19-11(10-8-6-5-7-9-10)17-18-12(19)14(4,15)16;/h5-8H,1-4H3;/q-1;
InChIKeyOYNAEZHROYGSMV-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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
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
4-Tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58426424
5-(2,4-Difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
CID 59165289

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium (CID 58426447) is 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium is CC(F)(F)c1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir].
What is the InChIKey of 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is OYNAEZHROYGSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N3.Ir/c1-13(2,3)19-11(10-8-6-5-7-9-10)17-18-12(19)14(4,15)16;/h5-8H,1-4H3;/q-1;.
What are the key properties of 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 456.52 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58426447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).