[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate

C12H14N5O11P3 — CID 71589237

IUPAC[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1c(-c2ccccc2)nn(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2ncnn12
InChIInChI=1S/C12H14N5O11P3/c18-11-10(9-4-2-1-3-5-9)15-16(12-13-8-14-17(11)12)6-7-26-30(22,23)28-31(24,25)27-29(19,20)21/h1-5,8H,6-7H2,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyPVRRSMWAHBFCGW-UHFFFAOYSA-N
MW497.19 g/mol
LogP0.30
Rot. Bonds9

About [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 71589237) has the molecular formula C12H14N5O11P3 and a molecular weight of 497.19 g/mol. Its IUPAC name is [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID71589237
Molecular FormulaC12H14N5O11P3
Molecular Weight497.19 g/mol
Exact Mass496.99
IUPAC Name[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=c1c(-c2ccccc2)nn(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2ncnn12
InChIInChI=1S/C12H14N5O11P3/c18-11-10(9-4-2-1-3-5-9)15-16(12-13-8-14-17(11)12)6-7-26-30(22,23)28-31(24,25)27-29(19,20)21/h1-5,8H,6-7H2,(H,22,23)(H,24,25)(H2,19,20,21)
InChIKeyPVRRSMWAHBFCGW-UHFFFAOYSA-N
XLogP0.30
TPSA224.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.19
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate (CID 71589237) is [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate is O=c1c(-c2ccccc2)nn(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2ncnn12.
What is the InChIKey of [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is PVRRSMWAHBFCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N5O11P3/c18-11-10(9-4-2-1-3-5-9)15-16(12-13-8-14-17(11)12)6-7-26-30(22,23)28-31(24,25)27-29(19,20)21/h1-5,8H,6-7H2,(H,22,23)(H,24,25)(H2,19,20,21).
What are the key properties of [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 497.19 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[2-(4-oxo-3-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-1-yl)ethoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 71589237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).