3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium

C16H11F3IrN3- — CID 58426442

IUPAC3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium
SMILESCC(F)(F)c1nnc(-c2[c-]cc(F)cc2)n1-c1ccccc1.[Ir]
InChIInChI=1S/C16H11F3N3.Ir/c1-16(18,19)15-21-20-14(11-7-9-12(17)10-8-11)22(15)13-5-3-2-4-6-13;/h2-7,9-10H,1H3;/q-1;
InChIKeyQUTYXSKKSHXCMD-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.98
Rot. Bonds3

About 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium

3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium (PubChem CID 58426442) has the molecular formula C16H11F3IrN3- and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium
PubChem CID58426442
Molecular FormulaC16H11F3IrN3-
Molecular Weight494.50 g/mol
Exact Mass495.05
IUPAC Name3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium
SMILESCC(F)(F)c1nnc(-c2[c-]cc(F)cc2)n1-c1ccccc1.[Ir]
InChIInChI=1S/C16H11F3N3.Ir/c1-16(18,19)15-21-20-14(11-7-9-12(17)10-8-11)22(15)13-5-3-2-4-6-13;/h2-7,9-10H,1H3;/q-1;
InChIKeyQUTYXSKKSHXCMD-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.98
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

iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
CID 59512750
iridium;4-phenyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,5-trifluorophenyl)-1,2,4-triazole
CID 58390274
15-(4-fluorobenzene-6-id-1-yl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;iridium
CID 171436354
3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 159348324
iridium;3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-4H-pyridin-4-ide
CID 58068032
iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426452
4-(2,6-dimethylphenyl)-3-(4-fluorobenzene-6-id-1-yl)-5-methyl-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-methyl-4-phenyl-1,2,4-triazole;tris(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-naphthalen-1-yl-1,2,4-triazole;3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-naphthalen-2-yl-1,2,4-triazole;3-methyl-5-(2H-naphthalen-2-id-1-yl)-4-phenyl-1,2,4-triazole;platinum
CID 158943981
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
CID 158045917
3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole;tetrakis(iridium);tetrakis(pentane-2,4-diol);2-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 158930557
3-(4-fluorophenyl)-4-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58068634
2,3-dimethyl-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65261578
3-(2,4-difluorophenyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 58240274

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium (CID 58426442) is 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium is CC(F)(F)c1nnc(-c2[c-]cc(F)cc2)n1-c1ccccc1.[Ir].
What is the InChIKey of 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium?
The InChIKey is QUTYXSKKSHXCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N3.Ir/c1-16(18,19)15-21-20-14(11-7-9-12(17)10-8-11)22(15)13-5-3-2-4-6-13;/h2-7,9-10H,1H3;/q-1;.
What are the key properties of 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium?
3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium has a molecular weight of 494.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58426442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).