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

C20H29IrN4- — CID 58068034

IUPAC3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium
SMILESCC(C)Cc1nnc(-c2[c-]ccnc2C2CCCC2)n1CC(C)C.[Ir]
InChIInChI=1S/C20H29N4.Ir/c1-14(2)12-18-22-23-20(24(18)13-15(3)4)17-10-7-11-21-19(17)16-8-5-6-9-16;/h7,11,14-16H,5-6,8-9,12-13H2,1-4H3;/q-1;
InChIKeyUMNAYPFUGQRMGA-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.65
Rot. Bonds6

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

3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium (PubChem CID 58068034) has the molecular formula C20H29IrN4- and a molecular weight of 517.70 g/mol. Its IUPAC name is 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium
PubChem CID58068034
Molecular FormulaC20H29IrN4-
Molecular Weight517.70 g/mol
Exact Mass518.20
IUPAC Name3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium
SMILESCC(C)Cc1nnc(-c2[c-]ccnc2C2CCCC2)n1CC(C)C.[Ir]
InChIInChI=1S/C20H29N4.Ir/c1-14(2)12-18-22-23-20(24(18)13-15(3)4)17-10-7-11-21-19(17)16-8-5-6-9-16;/h7,11,14-16H,5-6,8-9,12-13H2,1-4H3;/q-1;
InChIKeyUMNAYPFUGQRMGA-UHFFFAOYSA-N
XLogP4.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068044
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-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclohexyl-4H-pyridin-4-ide;iridium
CID 58068072
3-(4,5-dicyclopentyl-1,2,4-triazol-3-yl)-2-methyl-4H-pyridin-4-ide;iridium
CID 58068077
4-[5-(3-cyclopentylpropyl)-4-methyl-1,2,4-triazol-3-yl]-2H-azepine
CID 141879744

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium?
The IUPAC name of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium (CID 58068034) is 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium is CC(C)Cc1nnc(-c2[c-]ccnc2C2CCCC2)n1CC(C)C.[Ir].
What is the InChIKey of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium?
The InChIKey is UMNAYPFUGQRMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4.Ir/c1-14(2)12-18-22-23-20(24(18)13-15(3)4)17-10-7-11-21-19(17)16-8-5-6-9-16;/h7,11,14-16H,5-6,8-9,12-13H2,1-4H3;/q-1;.
What are the key properties of 3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium?
3-[4,5-bis(2-methylpropyl)-1,2,4-triazol-3-yl]-2-cyclopentyl-4H-pyridin-4-ide;iridium has a molecular weight of 517.70 g/mol, XLogP of 4.65, 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-cyclopentyl-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 58068034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).