1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide

C10H18N5O5P — CID 75593386

IUPAC1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide
SMILESCCOP(=O)(CCn1nnc(C(N)=O)c1C(N)=O)OCC
InChIInChI=1S/C10H18N5O5P/c1-3-19-21(18,20-4-2)6-5-15-8(10(12)17)7(9(11)16)13-14-15/h3-6H2,1-2H3,(H2,11,16)(H2,12,17)
InChIKeyPSTLPSBPFGZTNE-UHFFFAOYSA-N
MW319.26 g/mol
LogP-0.26
Rot. Bonds9

About 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide

1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide (PubChem CID 75593386) has the molecular formula C10H18N5O5P and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide
PubChem CID75593386
Molecular FormulaC10H18N5O5P
Molecular Weight319.26 g/mol
Exact Mass319.10
IUPAC Name1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide
SMILESCCOP(=O)(CCn1nnc(C(N)=O)c1C(N)=O)OCC
InChIInChI=1S/C10H18N5O5P/c1-3-19-21(18,20-4-2)6-5-15-8(10(12)17)7(9(11)16)13-14-15/h3-6H2,1-2H3,(H2,11,16)(H2,12,17)
InChIKeyPSTLPSBPFGZTNE-UHFFFAOYSA-N
XLogP-0.26
TPSA152.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide?
The IUPAC name of 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide (CID 75593386) is 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide.
What is the SMILES notation for 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide?
The canonical SMILES for 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide is CCOP(=O)(CCn1nnc(C(N)=O)c1C(N)=O)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide?
The InChIKey is PSTLPSBPFGZTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N5O5P/c1-3-19-21(18,20-4-2)6-5-15-8(10(12)17)7(9(11)16)13-14-15/h3-6H2,1-2H3,(H2,11,16)(H2,12,17).
What are the key properties of 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide?
1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide has a molecular weight of 319.26 g/mol, XLogP of -0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylethyl)triazole-4,5-dicarboxamide is sourced from PubChem (CID 75593386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).