[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

C7H13N4O5P — CID 137067360

IUPAC[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESO=c1[nH]c(CN2CCOCC2)nn1P(=O)(O)O
InChIInChI=1S/C7H13N4O5P/c12-7-8-6(9-11(7)17(13,14)15)5-10-1-3-16-4-2-10/h1-5H2,(H,8,9,12)(H2,13,14,15)
InChIKeyMAFBNSJXJHSPCJ-UHFFFAOYSA-N
MW264.18 g/mol
LogP-1.66
Rot. Bonds3

About [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (PubChem CID 137067360) has the molecular formula C7H13N4O5P and a molecular weight of 264.18 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
PubChem CID137067360
Molecular FormulaC7H13N4O5P
Molecular Weight264.18 g/mol
Exact Mass264.06
IUPAC Name[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILESO=c1[nH]c(CN2CCOCC2)nn1P(=O)(O)O
InChIInChI=1S/C7H13N4O5P/c12-7-8-6(9-11(7)17(13,14)15)5-10-1-3-16-4-2-10/h1-5H2,(H,8,9,12)(H2,13,14,15)
InChIKeyMAFBNSJXJHSPCJ-UHFFFAOYSA-N
XLogP-1.66
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Morpholin-4-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136629424
2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
CID 138479870
2-diethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
CID 155351177
[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphinous acid
CID 144170504
[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid
CID 145321364

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The IUPAC name of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid (CID 137067360) is [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is O=c1[nH]c(CN2CCOCC2)nn1P(=O)(O)O.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
The InChIKey is MAFBNSJXJHSPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N4O5P/c12-7-8-6(9-11(7)17(13,14)15)5-10-1-3-16-4-2-10/h1-5H2,(H,8,9,12)(H2,13,14,15).
What are the key properties of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid?
[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid has a molecular weight of 264.18 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid is sourced from PubChem (CID 137067360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).