(2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C29H35ClN4O4 — CID 18339594

About (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18339594) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 18339594
• Molecular Formula: C29H35ClN4O4
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.23
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)(CC)CC)[nH]n2c1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C29H35ClN4O4/c1-8-29(6,9-2)28-32-24-21(27(36)37-23-17(4)14-16(3)15-18(23)5)22(31-7)25(34(24)33-28)38-26(35)19-12-10-11-13-20(19)30/h10-13,16-18,23H,8-9,14-15H2,1-6H3,(H,32,33)
• InChIKey: NOBKAFNGEVFGSL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 90.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18339594) is (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)(CC)CC)[nH]n2c1OC(=O)c1ccccc1Cl.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is NOBKAFNGEVFGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-8-29(6,9-2)28-32-24-21(27(36)37-23-17(4)14-16(3)15-18(23)5)22(31-7)25(34(24)33-28)38-26(35)19-12-10-11-13-20(19)30/h10-13,16-18,23H,8-9,14-15H2,1-6H3,(H,32,33).

What are the key properties of (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 5-(2-chlorobenzoyl)oxy-6-isocyano-2-(3-methylpentan-3-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).