[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate

C24H28N4O2 — CID 22896056

IUPAC[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-14-11-15(2)19(16(3)12-14)13-20-21(25-5)23(28-22(20)26-17(4)27-28)30-24(29)18-9-7-6-8-10-18/h6-10,14-16,19H,11-13H2,1-4H3,(H,26,27)
InChIKeyJUSFGYJDSHOCEP-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.60
Rot. Bonds4

About [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate

[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate (PubChem CID 22896056) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate.

Molecular Properties

Compound Name[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate
PubChem CID22896056
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-14-11-15(2)19(16(3)12-14)13-20-21(25-5)23(28-22(20)26-17(4)27-28)30-24(29)18-9-7-6-8-10-18/h6-10,14-16,19H,11-13H2,1-4H3,(H,26,27)
InChIKeyJUSFGYJDSHOCEP-UHFFFAOYSA-N
XLogP5.60
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate 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 [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate?
The IUPAC name of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate (CID 22896056) is [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate.
What is the SMILES notation for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate?
The canonical SMILES for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1.
What is the InChIKey of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate?
The InChIKey is JUSFGYJDSHOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-14-11-15(2)19(16(3)12-14)13-20-21(25-5)23(28-22(20)26-17(4)27-28)30-24(29)18-9-7-6-8-10-18/h6-10,14-16,19H,11-13H2,1-4H3,(H,26,27).
What are the key properties of [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate?
[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] benzoate is sourced from PubChem (CID 22896056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).