5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol

C99H141BrN16O9 — CID 158935684

IUPAC5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.Cc1ccc(-c2n[nH]c(C(Br)CC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)O)n2)cc1.Cc1ccc(-c2n[nH]c(CCC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(C(=O)NN)cc1.O=C=O.[C-]#[N+]C(C)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[H]/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C23H32N4.C20H28BrN3.C20H29N3.C11H11N3O2.C9H18O.C8H10N2O.C7H13NO3.CO2/c1-14-7-9-19(10-8-14)22-25-23(27-26-22)21(18(5)24-6)13-20-16(3)11-15(2)12-17(20)4;1-12-5-7-16(8-6-12)19-22-20(24-23-19)18(21)11-17-14(3)9-13(2)10-15(17)4;1-13-5-7-17(8-6-13)20-21-19(22-23-20)10-9-18-15(3)11-14(2)12-16(18)4;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-6-4-7(2)9(10)8(3)5-6;1-6-2-4-7(5-3-6)8(11)10-9;1-3-10-6(8)5-7(9)11-4-2;2-1-3/h7-10,15-18,20-21H,11-13H2,1-5H3,(H,25,26,27);5-8,13-15,17-18H,9-11H2,1-4H3,(H,22,23,24);5-8,14-16,18H,9-12H2,1-4H3,(H,21,22,23);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);6-10H,4-5H2,1-3H3;2-5H,9H2,1H3,(H,10,11);8H,3-5H2,1-2H3;/b;;;;;;8-6-;
InChIKeyJJPRQDMGIOXDHG-JPWVLIBMSA-N
MW1779.22 g/mol
LogP21.26
Rot. Bonds21

About 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol

5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol (PubChem CID 158935684) has the molecular formula C99H141BrN16O9 and a molecular weight of 1779.22 g/mol. Its IUPAC name is 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol
PubChem CID158935684
Molecular FormulaC99H141BrN16O9
Molecular Weight1779.22 g/mol
Exact Mass1777.03
IUPAC Name5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.Cc1ccc(-c2n[nH]c(C(Br)CC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)O)n2)cc1.Cc1ccc(-c2n[nH]c(CCC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(C(=O)NN)cc1.O=C=O.[C-]#[N+]C(C)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[H]/N=C(/CC(=O)OCC)OCC
InChIInChI=1S/C23H32N4.C20H28BrN3.C20H29N3.C11H11N3O2.C9H18O.C8H10N2O.C7H13NO3.CO2/c1-14-7-9-19(10-8-14)22-25-23(27-26-22)21(18(5)24-6)13-20-16(3)11-15(2)12-17(20)4;1-12-5-7-16(8-6-12)19-22-20(24-23-19)18(21)11-17-14(3)9-13(2)10-15(17)4;1-13-5-7-17(8-6-13)20-21-19(22-23-20)10-9-18-15(3)11-14(2)12-16(18)4;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-6-4-7(2)9(10)8(3)5-6;1-6-2-4-7(5-3-6)8(11)10-9;1-3-10-6(8)5-7(9)11-4-2;2-1-3/h7-10,15-18,20-21H,11-13H2,1-5H3,(H,25,26,27);5-8,13-15,17-18H,9-11H2,1-4H3,(H,22,23,24);5-8,14-16,18H,9-12H2,1-4H3,(H,21,22,23);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);6-10H,4-5H2,1-3H3;2-5H,9H2,1H3,(H,10,11);8H,3-5H2,1-2H3;/b;;;;;;8-6-;
InChIKeyJJPRQDMGIOXDHG-JPWVLIBMSA-N
XLogP21.26
TPSA376.81 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001779.22
LogP ≤ 521.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol with MolForge

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Related Compounds

5-[4-ethylperoxy-3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 18739564
5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-4-(2,4,6-trimethylcyclohexyl)butanoic acid;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;methane;morpholine-4-carbonyl chloride
CID 176542687
(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 20719440
(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739482
(2,6-dimethylcyclohexyl) 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 160968469
4-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 53008569
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
CID 175943383
[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 20751829
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 79600441

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol?
The IUPAC name of 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol (CID 158935684) is 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol?
The canonical SMILES for 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol is CC1CC(C)C(O)C(C)C1.Cc1ccc(-c2n[nH]c(C(Br)CC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)O)n2)cc1.Cc1ccc(-c2n[nH]c(CCC3C(C)CC(C)CC3C)n2)cc1.Cc1ccc(C(=O)NN)cc1.O=C=O.[C-]#[N+]C(C)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[H]/N=C(/CC(=O)OCC)OCC.
What is the InChIKey of 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol?
The InChIKey is JJPRQDMGIOXDHG-JPWVLIBMSA-N. The full InChI is InChI=1S/C23H32N4.C20H28BrN3.C20H29N3.C11H11N3O2.C9H18O.C8H10N2O.C7H13NO3.CO2/c1-14-7-9-19(10-8-14)22-25-23(27-26-22)21(18(5)24-6)13-20-16(3)11-15(2)12-17(20)4;1-12-5-7-16(8-6-12)19-22-20(24-23-19)18(21)11-17-14(3)9-13(2)10-15(17)4;1-13-5-7-17(8-6-13)20-21-19(22-23-20)10-9-18-15(3)11-14(2)12-16(18)4;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-6-4-7(2)9(10)8(3)5-6;1-6-2-4-7(5-3-6)8(11)10-9;1-3-10-6(8)5-7(9)11-4-2;2-1-3/h7-10,15-18,20-21H,11-13H2,1-5H3,(H,25,26,27);5-8,13-15,17-18H,9-11H2,1-4H3,(H,22,23,24);5-8,14-16,18H,9-12H2,1-4H3,(H,21,22,23);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);6-10H,4-5H2,1-3H3;2-5H,9H2,1H3,(H,10,11);8H,3-5H2,1-2H3;/b;;;;;;8-6-;.
What are the key properties of 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol?
5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol has a molecular weight of 1779.22 g/mol, XLogP of 21.26, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(2,4,6-trimethylcyclohexyl)ethyl]-3-(4-methylphenyl)-1H-1,2,4-triazole;carbon dioxide;ethyl 3-ethoxy-3-iminopropanoate;5-[3-isocyano-1-(2,4,6-trimethylcyclohexyl)butan-2-yl]-3-(4-methylphenyl)-1H-1,2,4-triazole;4-methylbenzohydrazide;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;3-(4-methylphenyl)-5-[2-(2,4,6-trimethylcyclohexyl)ethyl]-1H-1,2,4-triazole;2,4,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 158935684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).