3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium

C17H15ClIrN3- — CID 155646291

IUPAC3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
SMILESCc1cc(C)c(-n2nc(Cl)nc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C17H15ClN3.Ir/c1-11-9-12(2)15(13(3)10-11)21-16(19-17(18)20-21)14-7-5-4-6-8-14;/h4-7,9-10H,1-3H3;/q-1;
InChIKeySTUVKAVCMJKTIZ-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.31
Rot. Bonds2

About 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium

3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium (PubChem CID 155646291) has the molecular formula C17H15ClIrN3- and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
PubChem CID155646291
Molecular FormulaC17H15ClIrN3-
Molecular Weight489.00 g/mol
Exact Mass489.06
IUPAC Name3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium
SMILESCc1cc(C)c(-n2nc(Cl)nc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C17H15ClN3.Ir/c1-11-9-12(2)15(13(3)10-11)21-16(19-17(18)20-21)14-7-5-4-6-8-14;/h4-7,9-10H,1-3H3;/q-1;
InChIKeySTUVKAVCMJKTIZ-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.31
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;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 155646358
5-(4-fluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;tetrakis(iridium);1-methyl-5-phenyl-3-propyl-1,2,4-triazole;1-methyl-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;5-phenyl-3-propyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 161319714
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
magnesium;1-(4-bromo-2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole);3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;hexane;iridium;bromide
CID 160542795
5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))
CID 162020442
5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)
CID 58059056
5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole;5-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;tetrakis(iridium)
CID 158995743
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
CID 59546951
tris(5-[3-(4-hexyl-2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole);tris(1-(4-hexyl-2,6-dimethylphenyl)-3-methyl-5-phenyl-1,2,4-triazole);tris(iridium);tris(1-methyl-5-phenyl-3-propyl-1,2,4-triazole)
CID 158018294
iridium;1-(2-methylphenyl)-5-phenyl-1,2,4-triazole
CID 140582460
1,5-dimethyl-3-phenyl-1,2,4-triazole;iridium
CID 140884032
iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole
CID 157261228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium?
The IUPAC name of 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium (CID 155646291) is 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium.
What is the SMILES notation for 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium?
The canonical SMILES for 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium is Cc1cc(C)c(-n2nc(Cl)nc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium?
The InChIKey is STUVKAVCMJKTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN3.Ir/c1-11-9-12(2)15(13(3)10-11)21-16(19-17(18)20-21)14-7-5-4-6-8-14;/h4-7,9-10H,1-3H3;/q-1;.
What are the key properties of 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium?
3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium has a molecular weight of 489.00 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium is sourced from PubChem (CID 155646291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).