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

C32H34N4O4 — CID 23393024

IUPAC(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-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)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H34N4O4/c1-17-8-11-23(12-9-17)31(37)40-30-26(33-7)25(32(38)39-27-21(5)15-19(3)16-22(27)6)29-34-28(35-36(29)30)24-13-10-18(2)14-20(24)4/h8-14,19,21-22,27H,15-16H2,1-6H3,(H,34,35)
InChIKeySNLBYBZJYKATGC-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.25
Rot. Bonds5

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

(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393024) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393024
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-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)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H34N4O4/c1-17-8-11-23(12-9-17)31(37)40-30-26(33-7)25(32(38)39-27-21(5)15-19(3)16-22(27)6)29-34-28(35-36(29)30)24-13-10-18(2)14-20(24)4/h8-14,19,21-22,27H,15-16H2,1-6H3,(H,34,35)
InChIKeySNLBYBZJYKATGC-UHFFFAOYSA-N
XLogP7.25
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-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) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393024) is (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-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)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SNLBYBZJYKATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-17-8-11-23(12-9-17)31(37)40-30-26(33-7)25(32(38)39-27-21(5)15-19(3)16-22(27)6)29-34-28(35-36(29)30)24-13-10-18(2)14-20(24)4/h8-14,19,21-22,27H,15-16H2,1-6H3,(H,34,35).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 7.25, 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) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-methylbenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).