2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C20H13F5IrN5- — CID 20807289

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.[Ir]
InChIInChI=1S/C12H8F2N.C8H5F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H,(H,13,14,15);/q-1;;
InChIKeyOALZWPNGENAGLH-UHFFFAOYSA-N
MW610.57 g/mol
LogP5.02
Rot. Bonds2

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 20807289) has the molecular formula C20H13F5IrN5- and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID20807289
Molecular FormulaC20H13F5IrN5-
Molecular Weight610.57 g/mol
Exact Mass611.07
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.[Ir]
InChIInChI=1S/C12H8F2N.C8H5F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H,(H,13,14,15);/q-1;;
InChIKeyOALZWPNGENAGLH-UHFFFAOYSA-N
XLogP5.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Topiroxostat
CID 5288320
2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 2803172
2-(3-(2-Pyridinyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 314836
3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)
CID 2443499
Zagociguat
CID 134304734
3,5-bis(2-methylpyridin-4-yl)-1H-1,2,4-triazole
CID 20309751
US10399985, Example 30
CID 118278101
US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092
2-Phenyl-5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822979

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 20807289) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1nc(-c2ccccn2)n[nH]1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OALZWPNGENAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C8H5F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H,(H,13,14,15);/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 610.57 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 20807289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).