3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium

C18H25IrN4- — CID 58068058

IUPAC3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
SMILESCc1c[c-]c(-c2nnc(C(C)C)n2C2CCCCC2)c(C)n1.[Ir]
InChIInChI=1S/C18H25N4.Ir/c1-12(2)17-20-21-18(16-11-10-13(3)19-14(16)4)22(17)15-8-6-5-7-9-15;/h10,12,15H,5-9H2,1-4H3;/q-1;
InChIKeyHMXWCYAIPXNQFR-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.38
Rot. Bonds3

About 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium

3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium (PubChem CID 58068058) has the molecular formula C18H25IrN4- and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
PubChem CID58068058
Molecular FormulaC18H25IrN4-
Molecular Weight489.64 g/mol
Exact Mass490.17
IUPAC Name3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
SMILESCc1c[c-]c(-c2nnc(C(C)C)n2C2CCCCC2)c(C)n1.[Ir]
InChIInChI=1S/C18H25N4.Ir/c1-12(2)17-20-21-18(16-11-10-13(3)19-14(16)4)22(17)15-8-6-5-7-9-15;/h10,12,15H,5-9H2,1-4H3;/q-1;
InChIKeyHMXWCYAIPXNQFR-UHFFFAOYSA-N
XLogP4.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium with MolForge

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Related Compounds

4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
CID 58426439
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068044
3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
CID 58068072
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
Iridium;3-methyl-4-(2-methylpropyl)-5-phenyl-1,2,4-triazole
CID 58240275
1-Cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 140777405
1-Cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 140777410
(2E,4Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
CID 155158115
(2E,4Z,6Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)nona-2,4,6-trien-2-amine
CID 155700552

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium (CID 58068058) is 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium is Cc1c[c-]c(-c2nnc(C(C)C)n2C2CCCCC2)c(C)n1.[Ir].
What is the InChIKey of 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
The InChIKey is HMXWCYAIPXNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N4.Ir/c1-12(2)17-20-21-18(16-11-10-13(3)19-14(16)4)22(17)15-8-6-5-7-9-15;/h10,12,15H,5-9H2,1-4H3;/q-1;.
What are the key properties of 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium?
3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium has a molecular weight of 489.64 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).