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

C28H35N5OS — CID 18739611

IUPAC[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCSCC1
InChIInChI=1S/C28H35N5OS/c1-17-6-8-21(9-7-17)26-30-27-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)25(33(27)31-26)28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31)
InChIKeyJILYBQYRJWATHG-UHFFFAOYSA-N
MW489.69 g/mol
LogP6.24
Rot. Bonds4

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

[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone (PubChem CID 18739611) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone
PubChem CID18739611
Molecular FormulaC28H35N5OS
Molecular Weight489.69 g/mol
Exact Mass489.26
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCSCC1
InChIInChI=1S/C28H35N5OS/c1-17-6-8-21(9-7-17)26-30-27-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)25(33(27)31-26)28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31)
InChIKeyJILYBQYRJWATHG-UHFFFAOYSA-N
XLogP6.24
TPSA57.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone (CID 18739611) is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N1CCSCC1.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is JILYBQYRJWATHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-17-6-8-21(9-7-17)26-30-27-23(16-22-19(3)14-18(2)15-20(22)4)24(29-5)25(33(27)31-26)28(34)32-10-12-35-13-11-32/h6-9,18-20,22H,10-16H2,1-4H3,(H,30,31).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone?
[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 489.69 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 18739611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).