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

C7H13N4O4P — CID 145321364

IUPAC[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid
SMILESO=c1[nH]c(CN2CCOCC2)nn1P(O)O
InChIInChI=1S/C7H13N4O4P/c12-7-8-6(9-11(7)16(13)14)5-10-1-3-15-4-2-10/h13-14H,1-5H2,(H,8,9,12)
InChIKeyXFUQZHZQALNFJQ-UHFFFAOYSA-N
MW248.18 g/mol
LogP-1.54
Rot. Bonds3

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

[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid (PubChem CID 145321364) has the molecular formula C7H13N4O4P and a molecular weight of 248.18 g/mol. Its IUPAC name is [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid.

Molecular Properties

Compound Name[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid
PubChem CID145321364
Molecular FormulaC7H13N4O4P
Molecular Weight248.18 g/mol
Exact Mass248.07
IUPAC Name[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid
SMILESO=c1[nH]c(CN2CCOCC2)nn1P(O)O
InChIInChI=1S/C7H13N4O4P/c12-7-8-6(9-11(7)16(13)14)5-10-1-3-15-4-2-10/h13-14H,1-5H2,(H,8,9,12)
InChIKeyXFUQZHZQALNFJQ-UHFFFAOYSA-N
XLogP-1.54
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137067360
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

Frequently Asked Questions

What is the IUPAC name of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid?
The IUPAC name of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid (CID 145321364) is [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid.
What is the SMILES notation for [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid?
The canonical SMILES for [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid is O=c1[nH]c(CN2CCOCC2)nn1P(O)O.
What is the InChIKey of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid?
The InChIKey is XFUQZHZQALNFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N4O4P/c12-7-8-6(9-11(7)16(13)14)5-10-1-3-15-4-2-10/h13-14H,1-5H2,(H,8,9,12).
What are the key properties of [3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid?
[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonous acid has a molecular weight of 248.18 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]phosphonous acid is sourced from PubChem (CID 145321364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).