(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H42N6O5S — CID 21340145

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340145) has the molecular formula C35H42N6O5S and a molecular weight of 658.83 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340145
• Molecular Formula: C35H42N6O5S
• Molecular Weight: 658.83 g/mol
• Exact Mass: 658.29
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C35H42N6O5S/c1-7-25-9-8-21(2)18-30(25)46-47(43)39-27-19-26(10-11-29(27)40-12-14-44-15-13-40)33-37-34-31(28(36-6)20-41(34)38-33)35(42)45-32-23(4)16-22(3)17-24(32)5/h8-11,18-20,22-24,32,39H,7,12-17H2,1-5H3,(H,37,38)
• InChIKey: XXRYSSCIGBRGTL-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.83
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340145) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is XXRYSSCIGBRGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5S/c1-7-25-9-8-21(2)18-30(25)46-47(43)39-27-19-26(10-11-29(27)40-12-14-44-15-13-40)33-37-34-31(28(36-6)20-41(34)38-33)35(42)45-32-23(4)16-22(3)17-24(32)5/h8-11,18-20,22-24,32,39H,7,12-17H2,1-5H3,(H,37,38).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 658.83 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).