7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C99H123Cl2F3N16O4 — CID 160748108

About 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 160748108) has the molecular formula C99H123Cl2F3N16O4 and a molecular weight of 1729.08 g/mol. Its IUPAC name is 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 160748108
• Molecular Formula: C99H123Cl2F3N16O4
• Molecular Weight: 1729.08 g/mol
• Exact Mass: 1726.92
• IUPAC Name: 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1c(-c2cc(Cl)ccc2Cl)c(C)n2[nH]c(-c3ccc(C)cc3)nc12.Cc1ccc(-c2nc3c(C(=O)OC4C(C)CC(C)CC4C)c(C#N)c(C)n3[nH]2)cc1.[C-]#[N+]c1c(C#N)c(C)n2[nH]c(-c3c(C)cc(C)cc3C)nc12.[C-]#[N+]c1c(C(F)(F)F)c(C)n2[nH]c(C(CCC(C)CC)C(C)C(C)C)nc12
• InChI: InChI=1S/C38H51Cl2N3O2.C24H28N4O2.C20H29F3N4.C17H15N5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-45-38(44)35-34(32-27-31(39)24-25-33(32)40)29(3)43-37(35)41-36(42-43)30-22-20-28(2)21-23-30;1-13-6-8-18(9-7-13)22-26-23-20(19(12-25)17(5)28(23)27-22)24(29)30-21-15(3)10-14(2)11-16(21)4;1-8-12(4)9-10-15(13(5)11(2)3)18-25-19-17(24-7)16(20(21,22)23)14(6)27(19)26-18;1-9-6-10(2)14(11(3)7-9)16-20-17-15(19-5)13(8-18)12(4)22(17)21-16/h20-25,27H,4-19,26H2,1-3H3,(H,41,42);6-9,14-16,21H,10-11H2,1-5H3,(H,26,27);11-13,15H,8-10H2,1-6H3,(H,25,26);6-7H,1-4H3,(H,20,21)
• InChIKey: RWLLZIKOLLDRMJ-UHFFFAOYSA-N
• XLogP: 28.11
• TPSA: 241.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.08
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 160748108) is 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1c(-c2cc(Cl)ccc2Cl)c(C)n2[nH]c(-c3ccc(C)cc3)nc12.Cc1ccc(-c2nc3c(C(=O)OC4C(C)CC(C)CC4C)c(C#N)c(C)n3[nH]2)cc1.[C-]#[N+]c1c(C#N)c(C)n2[nH]c(-c3c(C)cc(C)cc3C)nc12.[C-]#[N+]c1c(C(F)(F)F)c(C)n2[nH]c(C(CCC(C)CC)C(C)C(C)C)nc12.

What is the InChIKey of 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is RWLLZIKOLLDRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51Cl2N3O2.C24H28N4O2.C20H29F3N4.C17H15N5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-45-38(44)35-34(32-27-31(39)24-25-33(32)40)29(3)43-37(35)41-36(42-43)30-22-20-28(2)21-23-30;1-13-6-8-18(9-7-13)22-26-23-20(19(12-25)17(5)28(23)27-22)24(29)30-21-15(3)10-14(2)11-16(21)4;1-8-12(4)9-10-15(13(5)11(2)3)18-25-19-17(24-7)16(20(21,22)23)14(6)27(19)26-18;1-9-6-10(2)14(11(3)7-9)16-20-17-15(19-5)13(8-18)12(4)22(17)21-16/h20-25,27H,4-19,26H2,1-3H3,(H,41,42);6-9,14-16,21H,10-11H2,1-5H3,(H,26,27);11-13,15H,8-10H2,1-6H3,(H,25,26);6-7H,1-4H3,(H,20,21).

What are the key properties of 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1729.08 g/mol, XLogP of 28.11, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 160748108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).