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

C11H10F2IrN3- — CID 58426455

IUPAC3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCn1c(-c2[c-]cccc2)nnc1C(C)(F)F.[Ir]
InChIInChI=1S/C11H10F2N3.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;/h3-6H,1-2H3;/q-1;
InChIKeyVACUTSOXZCOMJC-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.39
Rot. Bonds2

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

3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium (PubChem CID 58426455) has the molecular formula C11H10F2IrN3- and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
PubChem CID58426455
Molecular FormulaC11H10F2IrN3-
Molecular Weight414.44 g/mol
Exact Mass415.05
IUPAC Name3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCn1c(-c2[c-]cccc2)nnc1C(C)(F)F.[Ir]
InChIInChI=1S/C11H10F2N3.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;/h3-6H,1-2H3;/q-1;
InChIKeyVACUTSOXZCOMJC-UHFFFAOYSA-N
XLogP2.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.39
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-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426439
4-Tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426447
4-Methyl-3-phenyl-1,2,4-triazole;platinum
CID 57648505
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;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
3-Bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium
CID 59165279

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium (CID 58426455) is 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium is Cn1c(-c2[c-]cccc2)nnc1C(C)(F)F.[Ir].
What is the InChIKey of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is VACUTSOXZCOMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N3.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;/h3-6H,1-2H3;/q-1;.
What are the key properties of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium?
3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 414.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).