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

C35H42N6O4S — CID 21340147

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340147) has the molecular formula C35H42N6O4S and a molecular weight of 642.83 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 21340147
• Molecular Formula: C35H42N6O4S
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.30
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCCC4)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C35H42N6O4S/c1-7-25-11-10-21(2)18-30(25)45-46(43)39-27-19-26(12-13-29(27)40-14-8-9-15-40)33-37-34-31(28(36-6)20-41(34)38-33)35(42)44-32-23(4)16-22(3)17-24(32)5/h10-13,18-20,22-24,32,39H,7-9,14-17H2,1-5H3,(H,37,38)
• InChIKey: FHWSEAZPEZKWRI-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340147) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCCC4)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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is FHWSEAZPEZKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O4S/c1-7-25-11-10-21(2)18-30(25)45-46(43)39-27-19-26(12-13-29(27)40-14-8-9-15-40)33-37-34-31(28(36-6)20-41(34)38-33)35(42)44-32-23(4)16-22(3)17-24(32)5/h10-13,18-20,22-24,32,39H,7-9,14-17H2,1-5H3,(H,37,38).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-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-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 642.83 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2-ethyl-5-methylphenoxy)sulfinylamino]-4-pyrrolidin-1-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).