disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid

C4H7N3Na2O7P2 — CID 162661345

IUPACdisodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid
SMILESO=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C4H9N3O7P2.2Na/c8-4(15(9,10)11,16(12,13)14)3-7-2-1-5-6-7;;/h1-2,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
InChIKeyOICPOLIVDZIGII-UHFFFAOYSA-L
MW317.04 g/mol
LogP-8.98
Rot. Bonds4

About disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid

disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid (PubChem CID 162661345) has the molecular formula C4H7N3Na2O7P2 and a molecular weight of 317.04 g/mol. Its IUPAC name is disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Namedisodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid
PubChem CID162661345
Molecular FormulaC4H7N3Na2O7P2
Molecular Weight317.04 g/mol
Exact Mass316.96
IUPAC Namedisodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid
SMILESO=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C4H9N3O7P2.2Na/c8-4(15(9,10)11,16(12,13)14)3-7-2-1-5-6-7;;/h1-2,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
InChIKeyOICPOLIVDZIGII-UHFFFAOYSA-L
XLogP-8.98
TPSA171.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.04
LogP ≤ 5-8.98
H-Bond Donors ≤ 53
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 disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid?
The IUPAC name of disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid (CID 162661345) is disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid.
What is the SMILES notation for disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid?
The canonical SMILES for disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid is O=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+].
What is the InChIKey of disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid?
The InChIKey is OICPOLIVDZIGII-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H9N3O7P2.2Na/c8-4(15(9,10)11,16(12,13)14)3-7-2-1-5-6-7;;/h1-2,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid?
disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid has a molecular weight of 317.04 g/mol, XLogP of -8.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[1-hydroxy-1-phosphonato-2-(triazol-1-yl)ethyl]phosphonic acid is sourced from PubChem (CID 162661345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).