(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C23H26N4O2 — CID 20719442

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C23H26N4O2/c1-13-11-14(2)20(15(3)12-13)29-23(28)18-19(24-5)16(4)27-22(18)25-21(26-27)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,25,26)
InChIKeyNOSXXOWGMWIDQJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.42
Rot. Bonds3

About (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20719442) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20719442
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1C
InChIInChI=1S/C23H26N4O2/c1-13-11-14(2)20(15(3)12-13)29-23(28)18-19(24-5)16(4)27-22(18)25-21(26-27)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,25,26)
InChIKeyNOSXXOWGMWIDQJ-UHFFFAOYSA-N
XLogP5.42
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20719442) is (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)[nH]n2c1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is NOSXXOWGMWIDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-13-11-14(2)20(15(3)12-13)29-23(28)18-19(24-5)16(4)27-22(18)25-21(26-27)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,25,26).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-methyl-2-phenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20719442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).