1,3,5-triazin-2-yl dihydrogen phosphate

C3H4N3O4P — CID 57201791

IUPAC1,3,5-triazin-2-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1ncncn1
InChIInChI=1S/C3H4N3O4P/c7-11(8,9)10-3-5-1-4-2-6-3/h1-2H,(H2,7,8,9)
InChIKeySMCQFTMVLPDEOX-UHFFFAOYSA-N
MW177.06 g/mol
LogP-0.66
Rot. Bonds2

About 1,3,5-triazin-2-yl dihydrogen phosphate

1,3,5-triazin-2-yl dihydrogen phosphate (PubChem CID 57201791) has the molecular formula C3H4N3O4P and a molecular weight of 177.06 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl dihydrogen phosphate
PubChem CID57201791
Molecular FormulaC3H4N3O4P
Molecular Weight177.06 g/mol
Exact Mass176.99
IUPAC Name1,3,5-triazin-2-yl dihydrogen phosphate
SMILESO=P(O)(O)Oc1ncncn1
InChIInChI=1S/C3H4N3O4P/c7-11(8,9)10-3-5-1-4-2-6-3/h1-2H,(H2,7,8,9)
InChIKeySMCQFTMVLPDEOX-UHFFFAOYSA-N
XLogP-0.66
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.06
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl dihydrogen phosphate?
The IUPAC name of 1,3,5-triazin-2-yl dihydrogen phosphate (CID 57201791) is 1,3,5-triazin-2-yl dihydrogen phosphate.
What is the SMILES notation for 1,3,5-triazin-2-yl dihydrogen phosphate?
The canonical SMILES for 1,3,5-triazin-2-yl dihydrogen phosphate is O=P(O)(O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl dihydrogen phosphate?
The InChIKey is SMCQFTMVLPDEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N3O4P/c7-11(8,9)10-3-5-1-4-2-6-3/h1-2H,(H2,7,8,9).
What are the key properties of 1,3,5-triazin-2-yl dihydrogen phosphate?
1,3,5-triazin-2-yl dihydrogen phosphate has a molecular weight of 177.06 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl dihydrogen phosphate is sourced from PubChem (CID 57201791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).