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

C19H22IrN3- — CID 140809994

IUPAC4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C12CC3CC(CC(C3)C1)C2.[Ir]
InChIInChI=1S/C19H22N3.Ir/c1-13-20-21-18(17-5-3-2-4-6-17)22(13)19-10-14-7-15(11-19)9-16(8-14)12-19;/h2-5,14-16H,7-12H2,1H3;/q-1;
InChIKeyRKPYVWUFVNSFJM-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.98
Rot. Bonds2

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

4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium (PubChem CID 140809994) has the molecular formula C19H22IrN3- and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
PubChem CID140809994
Molecular FormulaC19H22IrN3-
Molecular Weight484.62 g/mol
Exact Mass485.14
IUPAC Name4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
SMILESCc1nnc(-c2[c-]cccc2)n1C12CC3CC(CC(C3)C1)C2.[Ir]
InChIInChI=1S/C19H22N3.Ir/c1-13-20-21-18(17-5-3-2-4-6-17)22(13)19-10-14-7-15(11-19)9-16(8-14)12-19;/h2-5,14-16H,7-12H2,1H3;/q-1;
InChIKeyRKPYVWUFVNSFJM-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-(2-Adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 140810027

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium (CID 140809994) is 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium is Cc1nnc(-c2[c-]cccc2)n1C12CC3CC(CC(C3)C1)C2.[Ir].
What is the InChIKey of 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is RKPYVWUFVNSFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3.Ir/c1-13-20-21-18(17-5-3-2-4-6-17)22(13)19-10-14-7-15(11-19)9-16(8-14)12-19;/h2-5,14-16H,7-12H2,1H3;/q-1;.
What are the key properties of 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium?
4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 484.62 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-methyl-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 140809994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).