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

C32H36N4O2 — CID 22896035

IUPAC[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H36N4O2/c1-18-8-11-24(12-9-18)32(37)38-31-28(33-7)27(17-26-22(5)15-20(3)16-23(26)6)30-34-29(35-36(30)31)25-13-10-19(2)14-21(25)4/h8-14,20,22-23,26H,15-17H2,1-6H3,(H,34,35)
InChIKeyRODHWPONGKJBIN-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.89
Rot. Bonds5

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

[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate (PubChem CID 22896035) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate
PubChem CID22896035
Molecular FormulaC32H36N4O2
Molecular Weight508.67 g/mol
Exact Mass508.28
IUPAC Name[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C32H36N4O2/c1-18-8-11-24(12-9-18)32(37)38-31-28(33-7)27(17-26-22(5)15-20(3)16-23(26)6)30-34-29(35-36(30)31)25-13-10-19(2)14-21(25)4/h8-14,20,22-23,26H,15-17H2,1-6H3,(H,34,35)
InChIKeyRODHWPONGKJBIN-UHFFFAOYSA-N
XLogP7.89
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate (CID 22896035) is [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate?
The InChIKey is RODHWPONGKJBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-18-8-11-24(12-9-18)32(37)38-31-28(33-7)27(17-26-22(5)15-20(3)16-23(26)6)30-34-29(35-36(30)31)25-13-10-19(2)14-21(25)4/h8-14,20,22-23,26H,15-17H2,1-6H3,(H,34,35).
What are the key properties of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate?
[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate has a molecular weight of 508.67 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-methylbenzoate is sourced from PubChem (CID 22896035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).