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

C24H26N4O4 — CID 23393037

IUPAC(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C24H26N4O4/c1-13-11-14(2)20(15(3)12-13)31-24(30)18-19(25-5)22(28-21(18)26-16(4)27-28)32-23(29)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,26,27)
InChIKeyQYIAADVDXZJNNL-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.97
Rot. Bonds4

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

(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393037) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393037
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C24H26N4O4/c1-13-11-14(2)20(15(3)12-13)31-24(30)18-19(25-5)22(28-21(18)26-16(4)27-28)32-23(29)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,26,27)
InChIKeyQYIAADVDXZJNNL-UHFFFAOYSA-N
XLogP4.97
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393037) is (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C)[nH]n2c1OC(=O)c1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is QYIAADVDXZJNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-13-11-14(2)20(15(3)12-13)31-24(30)18-19(25-5)22(28-21(18)26-16(4)27-28)32-23(29)17-9-7-6-8-10-17/h6-10,13-15,20H,11-12H2,1-4H3,(H,26,27).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 4.97, 4 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-benzoyloxy-6-isocyano-2-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).