(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

C30H41N3O3S — CID 20738842

IUPAC(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCCCC(CC)CSc1nc2n(c(=O)n1)CC(c1ccccc1)=C2C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C30H41N3O3S/c1-6-8-12-22(7-2)18-37-29-31-27-25(28(34)36-26-20(4)15-19(3)16-21(26)5)24(17-33(27)30(35)32-29)23-13-10-9-11-14-23/h9-11,13-14,19-22,26H,6-8,12,15-18H2,1-5H3
InChIKeyREFJINGUZDNKPE-UHFFFAOYSA-N
MW523.74 g/mol
LogP6.49
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate

(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (PubChem CID 20738842) has the molecular formula C30H41N3O3S and a molecular weight of 523.74 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
PubChem CID20738842
Molecular FormulaC30H41N3O3S
Molecular Weight523.74 g/mol
Exact Mass523.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
SMILESCCCCC(CC)CSc1nc2n(c(=O)n1)CC(c1ccccc1)=C2C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C30H41N3O3S/c1-6-8-12-22(7-2)18-37-29-31-27-25(28(34)36-26-20(4)15-19(3)16-21(26)5)24(17-33(27)30(35)32-29)23-13-10-9-11-14-23/h9-11,13-14,19-22,26H,6-8,12,15-18H2,1-5H3
InChIKeyREFJINGUZDNKPE-UHFFFAOYSA-N
XLogP6.49
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-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-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate (CID 20738842) is (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is CCCCC(CC)CSc1nc2n(c(=O)n1)CC(c1ccccc1)=C2C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
The InChIKey is REFJINGUZDNKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3S/c1-6-8-12-22(7-2)18-37-29-31-27-25(28(34)36-26-20(4)15-19(3)16-21(26)5)24(17-33(27)30(35)32-29)23-13-10-9-11-14-23/h9-11,13-14,19-22,26H,6-8,12,15-18H2,1-5H3.
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate has a molecular weight of 523.74 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 20738842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).