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

C35H41ClN6O5S — CID 21340184

About (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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 21340184) has the molecular formula C35H41ClN6O5S and a molecular weight of 693.27 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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: 21340184
• Molecular Formula: C35H41ClN6O5S
• Molecular Weight: 693.27 g/mol
• Exact Mass: 692.25
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-chloro-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+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl
• InChI: InChI=1S/C35H41ClN6O5S/c1-7-24-9-8-20(2)18-28(24)47-48(44)40-26-19-25(10-11-27(26)41-12-14-45-15-13-41)33-38-34-29(30(37-6)32(36)42(34)39-33)35(43)46-31-22(4)16-21(3)17-23(31)5/h8-11,18-19,21-23,31,40H,7,12-17H2,1-5H3,(H,38,39)
• InChIKey: BUWNKJVNNLTDFZ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.27
LogP ≤ 5	7.54
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) 5-chloro-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) 5-chloro-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 21340184) is (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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) 5-chloro-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+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-chloro-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 BUWNKJVNNLTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN6O5S/c1-7-24-9-8-20(2)18-28(24)47-48(44)40-26-19-25(10-11-27(26)41-12-14-45-15-13-41)33-38-34-29(30(37-6)32(36)42(34)39-33)35(43)46-31-22(4)16-21(3)17-23(31)5/h8-11,18-19,21-23,31,40H,7,12-17H2,1-5H3,(H,38,39).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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 693.27 g/mol, XLogP of 7.54, 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) 5-chloro-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 21340184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).