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

C24H27ClN4O3 — CID 18739487

IUPAC(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-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)cc3OC)[nH]n2c1Cl
InChIInChI=1S/C24H27ClN4O3/c1-12-7-8-16(17(11-12)31-6)22-27-23-18(19(26-5)21(25)29(23)28-22)24(30)32-20-14(3)9-13(2)10-15(20)4/h7-8,11,13-15,20H,9-10H2,1-4,6H3,(H,27,28)
InChIKeyMEDDIEHEGAJCHV-UHFFFAOYSA-N
MW454.96 g/mol
LogP6.08
Rot. Bonds4

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

(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18739487) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18739487
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-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)cc3OC)[nH]n2c1Cl
InChIInChI=1S/C24H27ClN4O3/c1-12-7-8-16(17(11-12)31-6)22-27-23-18(19(26-5)21(25)29(23)28-22)24(30)32-20-14(3)9-13(2)10-15(20)4/h7-8,11,13-15,20H,9-10H2,1-4,6H3,(H,27,28)
InChIKeyMEDDIEHEGAJCHV-UHFFFAOYSA-N
XLogP6.08
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18739487) is (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-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)cc3OC)[nH]n2c1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is MEDDIEHEGAJCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-12-7-8-16(17(11-12)31-6)22-27-23-18(19(26-5)21(25)29(23)28-22)24(30)32-20-14(3)9-13(2)10-15(20)4/h7-8,11,13-15,20H,9-10H2,1-4,6H3,(H,27,28).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).