iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium

C9H9IrN3 — CID 153088729

IUPACiridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C9H9N3.Ir/c1-11-7-10-12(8-11)9-5-3-2-4-6-9;/h2-5,7-8H,1H3;
InChIKeyVOSMKELXHFREIC-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.49
Rot. Bonds1

About iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium

iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium (PubChem CID 153088729) has the molecular formula C9H9IrN3 and a molecular weight of 351.41 g/mol. Its IUPAC name is iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Nameiridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium
PubChem CID153088729
Molecular FormulaC9H9IrN3
Molecular Weight351.41 g/mol
Exact Mass352.04
IUPAC Nameiridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C9H9N3.Ir/c1-11-7-10-12(8-11)9-5-3-2-4-6-9;/h2-5,7-8H,1H3;
InChIKeyVOSMKELXHFREIC-UHFFFAOYSA-N
XLogP0.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Iridium;1-phenyl-1,2,4-triazole
CID 23526310
3-Ethyl-1-phenyl-1,2,4-triazole;iridium
CID 58621100
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-[1-Ethenyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)penta-1,3-dienyl]-4-methyl-1,2,4-triazol-4-ium
CID 123732539
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 139437223
4-Methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]benzimidazole
CID 146531913
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
CID 156343800
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
CID 143413662

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium?
The IUPAC name of iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium (CID 153088729) is iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium.
What is the SMILES notation for iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium?
The canonical SMILES for iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium is C[n+]1cnn(-c2[c-]cccc2)c1.[Ir].
What is the InChIKey of iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium?
The InChIKey is VOSMKELXHFREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.Ir/c1-11-7-10-12(8-11)9-5-3-2-4-6-9;/h2-5,7-8H,1H3;.
What are the key properties of iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium?
iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium has a molecular weight of 351.41 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-1-phenyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 153088729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).