4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium

C19H22IrN3- — CID 140810027

IUPAC4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C1C2CC3CC(C2)CC1C3.[Ir]
InChIInChI=1S/C19H22N3.Ir/c1-12-20-21-19(15-5-3-2-4-6-15)22(12)18-16-8-13-7-14(10-16)11-17(18)9-13;/h2-5,13-14,16-18H,7-11H2,1H3;/q-1;
InChIKeyPSDIPOYCUISFRP-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.05
Rot. Bonds2

About 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium

4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium (PubChem CID 140810027) has the molecular formula C19H22IrN3- and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
PubChem CID140810027
Molecular FormulaC19H22IrN3-
Molecular Weight484.62 g/mol
Exact Mass485.14
IUPAC Name4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C1C2CC3CC(C2)CC1C3.[Ir]
InChIInChI=1S/C19H22N3.Ir/c1-12-20-21-19(15-5-3-2-4-6-15)22(12)18-16-8-13-7-14(10-16)11-17(18)9-13;/h2-5,13-14,16-18H,7-11H2,1H3;/q-1;
InChIKeyPSDIPOYCUISFRP-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.05
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-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
CID 58068036
4-(1-Adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 140809994

Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium (CID 140810027) is 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium is Cc1nnc(-c2[c-]cccc2)n1C1C2CC3CC(C2)CC1C3.[Ir].
What is the InChIKey of 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is PSDIPOYCUISFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3.Ir/c1-12-20-21-19(15-5-3-2-4-6-15)22(12)18-16-8-13-7-14(10-16)11-17(18)9-13;/h2-5,13-14,16-18H,7-11H2,1H3;/q-1;.
What are the key properties of 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 484.62 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 140810027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).