methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate

C9H16N3O5P — CID 14966800

IUPACmethyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
SMILESCCOP(=O)(Cn1cc(C(=O)OC)nn1)OCC
InChIInChI=1S/C9H16N3O5P/c1-4-16-18(14,17-5-2)7-12-6-8(10-11-12)9(13)15-3/h6H,4-5,7H2,1-3H3
InChIKeyCNPAUFJNJSTHCP-UHFFFAOYSA-N
MW277.22 g/mol
LogP1.29
Rot. Bonds7

About methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate

methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate (PubChem CID 14966800) has the molecular formula C9H16N3O5P and a molecular weight of 277.22 g/mol. Its IUPAC name is methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
PubChem CID14966800
Molecular FormulaC9H16N3O5P
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Namemethyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
SMILESCCOP(=O)(Cn1cc(C(=O)OC)nn1)OCC
InChIInChI=1S/C9H16N3O5P/c1-4-16-18(14,17-5-2)7-12-6-8(10-11-12)9(13)15-3/h6H,4-5,7H2,1-3H3
InChIKeyCNPAUFJNJSTHCP-UHFFFAOYSA-N
XLogP1.29
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-(diethoxyphosphorylmethyl)triazole-4-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

1-(diethoxyphosphorylmethyl)-4-phenyltriazole
CID 86196609
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997

Frequently Asked Questions

What is the IUPAC name of methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate (CID 14966800) is methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate is CCOP(=O)(Cn1cc(C(=O)OC)nn1)OCC.
What is the InChIKey of methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate?
The InChIKey is CNPAUFJNJSTHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O5P/c1-4-16-18(14,17-5-2)7-12-6-8(10-11-12)9(13)15-3/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate?
methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate has a molecular weight of 277.22 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 14966800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).