ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate

C16H24N3O5P — CID 10642822

IUPACethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(P(=O)(OCC)OCC)c2nc(C)c(C)nn2c1C
InChIInChI=1S/C16H24N3O5P/c1-7-22-16(20)13-12(6)19-15(17-10(4)11(5)18-19)14(13)25(21,23-8-2)24-9-3/h7-9H2,1-6H3
InChIKeyHADZDMHUUVNXHS-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.72
Rot. Bonds7

About ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate

ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate (PubChem CID 10642822) has the molecular formula C16H24N3O5P and a molecular weight of 369.36 g/mol. Its IUPAC name is ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate
PubChem CID10642822
Molecular FormulaC16H24N3O5P
Molecular Weight369.36 g/mol
Exact Mass369.15
IUPAC Nameethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(P(=O)(OCC)OCC)c2nc(C)c(C)nn2c1C
InChIInChI=1S/C16H24N3O5P/c1-7-22-16(20)13-12(6)19-15(17-10(4)11(5)18-19)14(13)25(21,23-8-2)24-9-3/h7-9H2,1-6H3
InChIKeyHADZDMHUUVNXHS-UHFFFAOYSA-N
XLogP2.72
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 5,7-dichloro-2-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82274664
ethyl 5-amino-3-diethoxyphosphoryl-1,2-oxazole-4-carboxylate
CID 15311882
ethyl 7-chloro-2,5-dimethyl-3-(2,4,6-trimethylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 22249592
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277
ethyl 2,5-dimethylpyrazolo[1,5-a][1,8]naphthyridine-3-carboxylate
CID 102144493
ethyl 6-chloro-1,2-dimethylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 170073021

Frequently Asked Questions

What is the IUPAC name of ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate (CID 10642822) is ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate is CCOC(=O)c1c(P(=O)(OCC)OCC)c2nc(C)c(C)nn2c1C.
What is the InChIKey of ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate?
The InChIKey is HADZDMHUUVNXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O5P/c1-7-22-16(20)13-12(6)19-15(17-10(4)11(5)18-19)14(13)25(21,23-8-2)24-9-3/h7-9H2,1-6H3.
What are the key properties of ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate?
ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-diethoxyphosphoryl-2,3,6-trimethylpyrrolo[1,2-b][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 10642822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).