4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium

C13H16IrN3- — CID 58426424

IUPAC4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir]
InChIInChI=1S/C13H16N3.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;/h5-8H,1-4H3;/q-1;
InChIKeyQTSUIIVCSFRGQI-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.81
Rot. Bonds1

About 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium

4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium (PubChem CID 58426424) has the molecular formula C13H16IrN3- and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
PubChem CID58426424
Molecular FormulaC13H16IrN3-
Molecular Weight406.51 g/mol
Exact Mass407.10
IUPAC Name4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir]
InChIInChI=1S/C13H16N3.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;/h5-8H,1-4H3;/q-1;
InChIKeyQTSUIIVCSFRGQI-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.81
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-Tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426447
3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58426455
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
4-Cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58240251
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
3,5-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517831
Iridium;4-methyl-3-phenyl-1,2,4-triazole
CID 59661348
1,3-Dimethyl-5-phenyl-1,2,4-triazole;iridium
CID 59661674
Lawrencium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 70917337

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium (CID 58426424) is 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium is Cc1nnc(-c2[c-]cccc2)n1C(C)(C)C.[Ir].
What is the InChIKey of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is QTSUIIVCSFRGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N3.Ir/c1-10-14-15-12(16(10)13(2,3)4)11-8-6-5-7-9-11;/h5-8H,1-4H3;/q-1;.
What are the key properties of 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium?
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 406.51 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58426424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).