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

C102H139BrClN17O11 — CID 176542687

About 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

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 (PubChem CID 176542687) has the molecular formula C102H139BrClN17O11 and a molecular weight of 1894.70 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176542687
• Molecular Formula: C102H139BrClN17O11
• Molecular Weight: 1894.70 g/mol
• Exact Mass: 1891.97
• IUPAC Name: 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
• SMILES: C.C.Cc1ccc(-c2n[nH]c(C(Br)CC3C(C)CC(C)CC3C)n2)cc1.O=C(Cl)N1CCOCC1.O=C=O.[C-]#[N+]C(C(=O)O)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]C(C)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C28H33N5O5.C23H30N4O2.C23H32N4.C20H28BrN3.C5H8ClNO2.CO2.2CH4/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32;1-13-6-8-17(9-7-13)21-25-22(27-26-21)19(20(24-5)23(28)29)12-18-15(3)10-14(2)11-16(18)4;1-14-7-9-19(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;6-5(8)7-1-3-9-4-2-7;2-1-3;;/h6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-9,14-16,18-20H,10-12H2,1-4H3,(H,28,29)(H,25,26,27);7-10,15-18,20-21H,11-13H2,1-5H3,(H,25,26,27);5-8,13-15,17-18H,9-11H2,1-4H3,(H,22,23,24);1-4H2;;2*1H4
• InChIKey: LWYFUUGZKYHUAI-UHFFFAOYSA-N
• XLogP: 23.36
• TPSA: 336.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.70
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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;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?

The IUPAC name of 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) is 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.

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;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?

The canonical SMILES for 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 is C.C.Cc1ccc(-c2n[nH]c(C(Br)CC3C(C)CC(C)CC3C)n2)cc1.O=C(Cl)N1CCOCC1.O=C=O.[C-]#[N+]C(C(=O)O)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]C(C)C(CC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N1CCOCC1.

What is the InChIKey of 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?

The InChIKey is LWYFUUGZKYHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5.C23H30N4O2.C23H32N4.C20H28BrN3.C5H8ClNO2.CO2.2CH4/c1-16-6-8-20(9-7-16)24-30-25-21(27(34)37-23-18(3)14-17(2)15-19(23)4)22(29-5)26(33(25)31-24)38-28(35)32-10-12-36-13-11-32;1-13-6-8-17(9-7-13)21-25-22(27-26-21)19(20(24-5)23(28)29)12-18-15(3)10-14(2)11-16(18)4;1-14-7-9-19(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;6-5(8)7-1-3-9-4-2-7;2-1-3;;/h6-9,17-19,23H,10-15H2,1-4H3,(H,30,31);6-9,14-16,18-20H,10-12H2,1-4H3,(H,28,29)(H,25,26,27);7-10,15-18,20-21H,11-13H2,1-5H3,(H,25,26,27);5-8,13-15,17-18H,9-11H2,1-4H3,(H,22,23,24);1-4H2;;2*1H4.

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;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?

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 has a molecular weight of 1894.70 g/mol, XLogP of 23.36, 19 rotatable bonds, 5 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;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 is sourced from PubChem (CID 176542687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).