3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium

C21H31IrN4- — CID 58068072

IUPAC3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
SMILESCC(C)Cc1nnc(-c2[c-]ccnc2C2CCCCC2)n1CC(C)C.[Ir]
InChIInChI=1S/C21H31N4.Ir/c1-15(2)13-19-23-24-21(25(19)14-16(3)4)18-11-8-12-22-20(18)17-9-6-5-7-10-17;/h8,12,15-17H,5-7,9-10,13-14H2,1-4H3;/q-1;
InChIKeyDZVXJWXTJSJLBZ-UHFFFAOYSA-N
MW531.72 g/mol
LogP5.04
Rot. Bonds6

About 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium

3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium (PubChem CID 58068072) has the molecular formula C21H31IrN4- and a molecular weight of 531.72 g/mol. Its IUPAC name is 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
PubChem CID58068072
Molecular FormulaC21H31IrN4-
Molecular Weight531.72 g/mol
Exact Mass532.22
IUPAC Name3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
SMILESCC(C)Cc1nnc(-c2[c-]ccnc2C2CCCCC2)n1CC(C)C.[Ir]
InChIInChI=1S/C21H31N4.Ir/c1-15(2)13-19-23-24-21(25(19)14-16(3)4)18-11-8-12-22-20(18)17-9-6-5-7-10-17;/h8,12,15-17H,5-7,9-10,13-14H2,1-4H3;/q-1;
InChIKeyDZVXJWXTJSJLBZ-UHFFFAOYSA-N
XLogP5.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium
CID 58068034
3-[5-cyclohexyl-4-(2,6-dimethylcyclohexyl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyridin-4-ide;iridium
CID 58068036
3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068058
2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
CID 58068066
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
CID 58068077

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium (CID 58068072) is 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium is CC(C)Cc1nnc(-c2[c-]ccnc2C2CCCCC2)n1CC(C)C.[Ir].
What is the InChIKey of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium?
The InChIKey is DZVXJWXTJSJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N4.Ir/c1-15(2)13-19-23-24-21(25(19)14-16(3)4)18-11-8-12-22-20(18)17-9-6-5-7-10-17;/h8,12,15-17H,5-7,9-10,13-14H2,1-4H3;/q-1;.
What are the key properties of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium?
3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium has a molecular weight of 531.72 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).