2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one

C11H21N4O5P — CID 155351177

IUPAC2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESCCOP(=O)(OCC)n1nc(CN2CCOCC2)[nH]c1=O
InChIInChI=1S/C11H21N4O5P/c1-3-19-21(17,20-4-2)15-11(16)12-10(13-15)9-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,12,13,16)
InChIKeyRISULXJKYKRGBE-UHFFFAOYSA-N
MW320.29 g/mol
LogP0.43
Rot. Bonds7

About 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one

2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one (PubChem CID 155351177) has the molecular formula C11H21N4O5P and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
PubChem CID155351177
Molecular FormulaC11H21N4O5P
Molecular Weight320.29 g/mol
Exact Mass320.12
IUPAC Name2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESCCOP(=O)(OCC)n1nc(CN2CCOCC2)[nH]c1=O
InChIInChI=1S/C11H21N4O5P/c1-3-19-21(17,20-4-2)15-11(16)12-10(13-15)9-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,12,13,16)
InChIKeyRISULXJKYKRGBE-UHFFFAOYSA-N
XLogP0.43
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
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 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one (CID 155351177) is 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one is CCOP(=O)(OCC)n1nc(CN2CCOCC2)[nH]c1=O.
What is the InChIKey of 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is RISULXJKYKRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N4O5P/c1-3-19-21(17,20-4-2)15-11(16)12-10(13-15)9-14-5-7-18-8-6-14/h3-9H2,1-2H3,(H,12,13,16).
What are the key properties of 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 320.29 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 155351177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).