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

C9H17N4O5P — CID 138479870

IUPAC2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESCOP(=O)(OC)n1nc(CN2CCOCC2)[nH]c1=O
InChIInChI=1S/C9H17N4O5P/c1-16-19(15,17-2)13-9(14)10-8(11-13)7-12-3-5-18-6-4-12/h3-7H2,1-2H3,(H,10,11,14)
InChIKeyVJSCBXNPIFHYSJ-UHFFFAOYSA-N
MW292.23 g/mol
LogP-0.35
Rot. Bonds5

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

2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one (PubChem CID 138479870) has the molecular formula C9H17N4O5P and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
PubChem CID138479870
Molecular FormulaC9H17N4O5P
Molecular Weight292.23 g/mol
Exact Mass292.09
IUPAC Name2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one
SMILESCOP(=O)(OC)n1nc(CN2CCOCC2)[nH]c1=O
InChIInChI=1S/C9H17N4O5P/c1-16-19(15,17-2)13-9(14)10-8(11-13)7-12-3-5-18-6-4-12/h3-7H2,1-2H3,(H,10,11,14)
InChIKeyVJSCBXNPIFHYSJ-UHFFFAOYSA-N
XLogP-0.35
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(morpholin-4-ylmethyl)-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137067360
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 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one (CID 138479870) is 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one is COP(=O)(OC)n1nc(CN2CCOCC2)[nH]c1=O.
What is the InChIKey of 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
The InChIKey is VJSCBXNPIFHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N4O5P/c1-16-19(15,17-2)13-9(14)10-8(11-13)7-12-3-5-18-6-4-12/h3-7H2,1-2H3,(H,10,11,14).
What are the key properties of 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one?
2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one has a molecular weight of 292.23 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 138479870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).