ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate

C21H34N3O5P — CID 102417879

IUPACethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C21H34N3O5P/c1-4-27-20(25)19(30(26,28-5-2)29-6-3)10-18-14-24(23-22-18)21-11-15-7-16(12-21)9-17(8-15)13-21/h14-17,19H,4-13H2,1-3H3
InChIKeyRMSMRIYSKIJUCQ-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.94
Rot. Bonds10

About ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate

ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate (PubChem CID 102417879) has the molecular formula C21H34N3O5P and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate
PubChem CID102417879
Molecular FormulaC21H34N3O5P
Molecular Weight439.49 g/mol
Exact Mass439.22
IUPAC Nameethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)P(=O)(OCC)OCC
InChIInChI=1S/C21H34N3O5P/c1-4-27-20(25)19(30(26,28-5-2)29-6-3)10-18-14-24(23-22-18)21-11-15-7-16(12-21)9-17(8-15)13-21/h14-17,19H,4-13H2,1-3H3
InChIKeyRMSMRIYSKIJUCQ-UHFFFAOYSA-N
XLogP3.94
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate 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

1-(1-adamantyl)-4-prop-2-enyltriazole
CID 147859099
(2R,3R,4S,5S,6R)-2-[[1-(1-adamantyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44610848
ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
CID 115586997
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[4-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753512
1-(1-adamantyl)-N-ethyl-N-propyltriazol-4-amine
CID 130183251
N-[[1-(1-adamantyl)triazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 59322103
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
2-diethoxyphosphoryl-3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]propanoic acid
CID 24990673
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[3-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753933
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81344512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate (CID 102417879) is ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate is CCOC(=O)C(Cc1cn(C23CC4CC(CC(C4)C2)C3)nn1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate?
The InChIKey is RMSMRIYSKIJUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N3O5P/c1-4-27-20(25)19(30(26,28-5-2)29-6-3)10-18-14-24(23-22-18)21-11-15-7-16(12-21)9-17(8-15)13-21/h14-17,19H,4-13H2,1-3H3.
What are the key properties of ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate?
ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate has a molecular weight of 439.49 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(1-adamantyl)triazol-4-yl]-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 102417879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).