5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium

C15H20IrN3- — CID 58162148

IUPAC5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILESCc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Ir]
InChIInChI=1S/C15H20N3.Ir/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;/h6-7,9H,10H2,1-5H3;/q-1;
InChIKeyLKBWNVUCFNKXNY-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.18
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium

5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium (PubChem CID 58162148) has the molecular formula C15H20IrN3- and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
PubChem CID58162148
Molecular FormulaC15H20IrN3-
Molecular Weight434.56 g/mol
Exact Mass435.13
IUPAC Name5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
SMILESCc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Ir]
InChIInChI=1S/C15H20N3.Ir/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;/h6-7,9H,10H2,1-5H3;/q-1;
InChIKeyLKBWNVUCFNKXNY-UHFFFAOYSA-N
XLogP3.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.18
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

3-(2,4-Difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
CID 58162213
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162909
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
Iridium;3-phenyl-4,5-dipropyl-1,2,4-triazole
CID 58240206
3,4-Dimethyl-5-phenyl-1,2,4-triazole;iridium
CID 58240266
iridium;2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517956
2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517961
5-(2,4-Difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
CID 59165289
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 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The IUPAC name of 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium (CID 58162148) is 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium is Cc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Ir].
What is the InChIKey of 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium?
The InChIKey is LKBWNVUCFNKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3.Ir/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;/h6-7,9H,10H2,1-5H3;/q-1;.
What are the key properties of 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium?
5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium has a molecular weight of 434.56 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium is sourced from PubChem (CID 58162148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).