3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole

C87H82Ir5N15-5 — CID 159707005

IUPAC3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole
SMILESCC(C)(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CCCc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H20N3.C18H18N3.2C17H16N3.C15H12N3.5Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-18(2,3)17-20-19-16(14-10-6-4-7-11-14)21(17)15-12-8-5-9-13-15;1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-2-9-16-18-19-17(14-10-5-3-6-11-14)20(16)15-12-7-4-8-13-15;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;;;;;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;4-10,12-13H,1-3H3;3-9,11-13H,1-2H3;3-8,10,12-13H,2,9H2,1H3;2-8,10-11H,1H3;;;;;/q5*-1;;;;;
InChIKeyJRAMXOZXGXOTQB-UHFFFAOYSA-N
MW2298.80 g/mol
LogP19.39
Rot. Bonds14

About 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole

3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole (PubChem CID 159707005) has the molecular formula C87H82Ir5N15-5 and a molecular weight of 2298.80 g/mol. Its IUPAC name is 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole
PubChem CID159707005
Molecular FormulaC87H82Ir5N15-5
Molecular Weight2298.80 g/mol
Exact Mass2301.51
IUPAC Name3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole
SMILESCC(C)(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CCCc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H20N3.C18H18N3.2C17H16N3.C15H12N3.5Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-18(2,3)17-20-19-16(14-10-6-4-7-11-14)21(17)15-12-8-5-9-13-15;1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-2-9-16-18-19-17(14-10-5-3-6-11-14)20(16)15-12-7-4-8-13-15;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;;;;;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;4-10,12-13H,1-3H3;3-9,11-13H,1-2H3;3-8,10,12-13H,2,9H2,1H3;2-8,10-11H,1H3;;;;;/q5*-1;;;;;
InChIKeyJRAMXOZXGXOTQB-UHFFFAOYSA-N
XLogP19.39
TPSA153.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.80
LogP ≤ 519.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole 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-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
CID 58240240
tris(iridium);9-[4-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propan-2-yl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole;9-[4-(4-phenyl-5-propyl-1,2,4-triazol-3-yl)benzene-5-id-1-yl]carbazole
CID 157229997
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
CID 58240241
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-2-methylbutane-1-sulfonamide
CID 138046821
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640
2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane
CID 64562107
iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426452
4-cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426457
1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
CID 155607964
1-cyclohexyl-5-methyl-2-phenylimidazole;iridium
CID 58162897

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole (CID 159707005) is 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole is CC(C)(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CCCc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole?
The InChIKey is JRAMXOZXGXOTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3.C18H18N3.2C17H16N3.C15H12N3.5Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;1-18(2,3)17-20-19-16(14-10-6-4-7-11-14)21(17)15-12-8-5-9-13-15;1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-2-9-16-18-19-17(14-10-5-3-6-11-14)20(16)15-12-7-4-8-13-15;1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;;;;;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;4-10,12-13H,1-3H3;3-9,11-13H,1-2H3;3-8,10,12-13H,2,9H2,1H3;2-8,10-11H,1H3;;;;;/q5*-1;;;;;.
What are the key properties of 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole?
3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole has a molecular weight of 2298.80 g/mol, XLogP of 19.39, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 159707005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).