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

C30H30N4O4 — CID 21014937

IUPAC(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C30H30N4O4/c1-17-11-13-21(14-12-17)26-32-27-23(30(36)37-25-19(3)15-18(2)16-20(25)4)24(31-5)28(34(27)33-26)38-29(35)22-9-7-6-8-10-22/h6-14,18-20,25H,15-16H2,1-4H3,(H,32,33)
InChIKeySVZCPGXYNNUOIR-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.64
Rot. Bonds5

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

(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21014937) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21014937
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)c1ccccc1
InChIInChI=1S/C30H30N4O4/c1-17-11-13-21(14-12-17)26-32-27-23(30(36)37-25-19(3)15-18(2)16-20(25)4)24(31-5)28(34(27)33-26)38-29(35)22-9-7-6-8-10-22/h6-14,18-20,25H,15-16H2,1-4H3,(H,32,33)
InChIKeySVZCPGXYNNUOIR-UHFFFAOYSA-N
XLogP6.64
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.64
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-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21014937) is (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-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-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)c1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SVZCPGXYNNUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-17-11-13-21(14-12-17)26-32-27-23(30(36)37-25-19(3)15-18(2)16-20(25)4)24(31-5)28(34(27)33-26)38-29(35)22-9-7-6-8-10-22/h6-14,18-20,25H,15-16H2,1-4H3,(H,32,33).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-benzoyloxy-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 6.64, 5 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-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21014937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).