oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)

C8H14N12O4 — CID 53470868

IUPACoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6)
InChIKeyMCQLDSBXMCNAFY-UHFFFAOYSA-N
MW342.28 g/mol
LogP-3.61
Rot. Bonds

About oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)

oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 53470868) has the molecular formula C8H14N12O4 and a molecular weight of 342.28 g/mol. Its IUPAC name is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
PubChem CID53470868
Molecular FormulaC8H14N12O4
Molecular Weight342.28 g/mol
Exact Mass342.13
IUPAC Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6)
InChIKeyMCQLDSBXMCNAFY-UHFFFAOYSA-N
XLogP-3.61
TPSA308.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.28
LogP ≤ 5-3.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine-2,4,6-triamine, ethanedioate (1:1)
CID 13685622
Oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate
CID 155619027
Azane;carbon dioxide;oxalic acid;1,3,5-triazine-2,4,6-triamine;urea
CID 160357481
Copper(1+);2-hydroxy-2-oxoacetate;1,3,5-triazine-2,4,6-triamine;dihydrate
CID 173887749
Cobalt;oxalic acid;1,3,5-triazine-2,4,6-triamine
CID 174973471
2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine;oxalic acid;1,3,5-triazine-2,4,6-triamine
CID 175083324
Oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate
CID 175403385
Oxalic acid;tris(1,3,5-triazine-2,4,6-triamine)
CID 175839642
Oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
CID 175839663

Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) (CID 53470868) is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is MCQLDSBXMCNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N6.C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 342.28 g/mol, XLogP of -3.61, 0 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 53470868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).