ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate

C20H21N5O3 — CID 139175326

IUPACethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2Nc3ccccc3C(=O)N(C)N12
InChIInChI=1S/C20H21N5O3/c1-4-28-19(27)17-22-24(14-11-9-13(2)10-12-14)20-21-16-8-6-5-7-15(16)18(26)23(3)25(17)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1
InChIKeyFLAJRDHWHXBXAU-FQEVSTJZSA-N
MW379.42 g/mol
LogP2.39
Rot. Bonds3

About ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate

ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate (PubChem CID 139175326) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate
PubChem CID139175326
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2Nc3ccccc3C(=O)N(C)N12
InChIInChI=1S/C20H21N5O3/c1-4-28-19(27)17-22-24(14-11-9-13(2)10-12-14)20-21-16-8-6-5-7-15(16)18(26)23(3)25(17)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1
InChIKeyFLAJRDHWHXBXAU-FQEVSTJZSA-N
XLogP2.39
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-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 ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate?
The IUPAC name of ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate (CID 139175326) is ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate.
What is the SMILES notation for ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate?
The canonical SMILES for ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@H]2Nc3ccccc3C(=O)N(C)N12.
What is the InChIKey of ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate?
The InChIKey is FLAJRDHWHXBXAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-4-28-19(27)17-22-24(14-11-9-13(2)10-12-14)20-21-16-8-6-5-7-15(16)18(26)23(3)25(17)20/h5-12,20-21H,4H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate?
ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11aS)-5-methyl-1-(4-methylphenyl)-6-oxo-11,11a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]benzotriazepine-3-carboxylate is sourced from PubChem (CID 139175326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).