4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide

C56H71IrN8O- — CID 157280457

IUPAC4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
SMILESCCCCC(C)(C)c1nnc(-c2[c-]ccc(C)c2)n1-c1ccc(C)cc1C.CCCCC(C)(C)c1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1C.Cc1cccc(C(=O)NN)c1.[Ir]
InChIInChI=1S/C24H31N3.C24H30N3.C8H10N2O.Ir/c2*1-7-8-14-24(5,6)23-26-25-22(20-11-9-10-17(2)16-20)27(23)21-13-12-18(3)15-19(21)4;1-6-3-2-4-7(5-6)8(11)10-9;/h9-13,15-16H,7-8,14H2,1-6H3;9-10,12-13,15-16H,7-8,14H2,1-6H3;2-5H,9H2,1H3,(H,10,11);/q;-1;;
InChIKeyRCLJKPALCKMICO-UHFFFAOYSA-N
MW1064.46 g/mol
LogP13.05
Rot. Bonds13

About 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide

4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide (PubChem CID 157280457) has the molecular formula C56H71IrN8O- and a molecular weight of 1064.46 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
PubChem CID157280457
Molecular FormulaC56H71IrN8O-
Molecular Weight1064.46 g/mol
Exact Mass1064.54
IUPAC Name4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
SMILESCCCCC(C)(C)c1nnc(-c2[c-]ccc(C)c2)n1-c1ccc(C)cc1C.CCCCC(C)(C)c1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1C.Cc1cccc(C(=O)NN)c1.[Ir]
InChIInChI=1S/C24H31N3.C24H30N3.C8H10N2O.Ir/c2*1-7-8-14-24(5,6)23-26-25-22(20-11-9-10-17(2)16-20)27(23)21-13-12-18(3)15-19(21)4;1-6-3-2-4-7(5-6)8(11)10-9;/h9-13,15-16H,7-8,14H2,1-6H3;9-10,12-13,15-16H,7-8,14H2,1-6H3;2-5H,9H2,1H3,(H,10,11);/q;-1;;
InChIKeyRCLJKPALCKMICO-UHFFFAOYSA-N
XLogP13.05
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.46
LogP ≤ 513.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide 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

4-(4-tert-butyl-2-methylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(3,5-ditert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole;pentakis(iridium)
CID 157246103
4-(2,4-dimethylphenyl)-3-[3-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-5-(2-methylhexan-2-yl)-1,2,4-triazole
CID 163898147
4-[4-(4-tert-butylphenyl)-2-ethylphenyl]-3-[3-(4-tert-butylphenyl)phenyl]-5-(2-methyloctan-2-yl)-1,2,4-triazole
CID 131973940
3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
CID 164927643
4-(2-hexylphenyl)-3-(2-methylpentan-2-yl)-5-(3-propan-2-ylphenyl)-1,2,4-triazole
CID 131974021
3-butyl-5-(3-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
CID 158282021
3-methyl-N-[4-(pentylamino)phenyl]benzamide
CID 112985190
N'-tert-butyl-3-methyl-N'-octanoylbenzohydrazide
CID 67921776
3-tert-butyl-4-(2,6-dimethylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 118544178
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730542
N-[5-(butylamino)-2-pyridinyl]-3-methylbenzamide
CID 113023966
N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 21369352

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide (CID 157280457) is 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide is CCCCC(C)(C)c1nnc(-c2[c-]ccc(C)c2)n1-c1ccc(C)cc1C.CCCCC(C)(C)c1nnc(-c2cccc(C)c2)n1-c1ccc(C)cc1C.Cc1cccc(C(=O)NN)c1.[Ir].
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide?
The InChIKey is RCLJKPALCKMICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3.C24H30N3.C8H10N2O.Ir/c2*1-7-8-14-24(5,6)23-26-25-22(20-11-9-10-17(2)16-20)27(23)21-13-12-18(3)15-19(21)4;1-6-3-2-4-7(5-6)8(11)10-9;/h9-13,15-16H,7-8,14H2,1-6H3;9-10,12-13,15-16H,7-8,14H2,1-6H3;2-5H,9H2,1H3,(H,10,11);/q;-1;;.
What are the key properties of 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide?
4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide has a molecular weight of 1064.46 g/mol, XLogP of 13.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide is sourced from PubChem (CID 157280457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).