(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

C20H26IN3O2 — CID 18739482

IUPAC(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(I)C(=O)OC3C(C)CC(C)CC3C)n2)cc1
InChIInChI=1S/C20H26IN3O2/c1-11-5-7-15(8-6-11)18-22-19(24-23-18)16(21)20(25)26-17-13(3)9-12(2)10-14(17)4/h5-8,12-14,16-17H,9-10H2,1-4H3,(H,22,23,24)
InChIKeyUFUHERBIXVATFS-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.87
Rot. Bonds4

About (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate

(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 18739482) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID18739482
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCc1ccc(-c2n[nH]c(C(I)C(=O)OC3C(C)CC(C)CC3C)n2)cc1
InChIInChI=1S/C20H26IN3O2/c1-11-5-7-15(8-6-11)18-22-19(24-23-18)16(21)20(25)26-17-13(3)9-12(2)10-14(17)4/h5-8,12-14,16-17H,9-10H2,1-4H3,(H,22,23,24)
InChIKeyUFUHERBIXVATFS-UHFFFAOYSA-N
XLogP4.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate 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

(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 20719440
(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 160968469
[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 20751829
1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751847
1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751841
morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate
CID 91502771
5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 18739564
1-O-(2,6-ditert-butyl-4-methylcyclohexyl) 4-O-methyl 2-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-3-cyanobutanedioate
CID 101149312
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate (CID 18739482) is (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is Cc1ccc(-c2n[nH]c(C(I)C(=O)OC3C(C)CC(C)CC3C)n2)cc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is UFUHERBIXVATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26IN3O2/c1-11-5-7-15(8-6-11)18-22-19(24-23-18)16(21)20(25)26-17-13(3)9-12(2)10-14(17)4/h5-8,12-14,16-17H,9-10H2,1-4H3,(H,22,23,24).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate?
(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 467.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 18739482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).