oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate

C5H12N6O6 — CID 155619027

IUPACoxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate
SMILESNc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O
InChIInChI=1S/C3H6N6.C2H2O4.2H2O/c4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2
InChIKeyKAKBYJYSFOENCI-UHFFFAOYSA-N
MW252.19 g/mol
LogP-3.88
Rot. Bonds

About oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate

oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate (PubChem CID 155619027) has the molecular formula C5H12N6O6 and a molecular weight of 252.19 g/mol. Its IUPAC name is oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate.

Molecular Properties

Compound Nameoxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate
PubChem CID155619027
Molecular FormulaC5H12N6O6
Molecular Weight252.19 g/mol
Exact Mass252.08
IUPAC Nameoxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate
SMILESNc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O
InChIInChI=1S/C3H6N6.C2H2O4.2H2O/c4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2
InChIKeyKAKBYJYSFOENCI-UHFFFAOYSA-N
XLogP-3.88
TPSA254.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-3.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
Di(1,3,5-triazine-2,4,6-triamine) oxalate
CID 53470868
Melaminium(2+) di(hydrogen oxalate)
CID 139067331
1,3,5-Triazine-2,4,6-triamine monooxalate
CID 155001
Oxalic acid;phosphoric acid;1,3,5-triazine-2,4,6-triamine
CID 70518908
2-Hydroxyacetic acid;methoxymethane;1,3,5-triazine-2,4,6-triamine
CID 70523701
Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 85726043
Dihydroxy(dioxo)molybdenum;oxalic acid;1,3,5-triazine-2,4,6-triamine
CID 88823188
Copper;oxalate;1,3,5-triazine-2,4,6-triamine
CID 155143678
Copper(1+);2-hydroxy-2-oxoacetate;1,3,5-triazine-2,4,6-triamine
CID 155143679
2-Hydroxyacetic acid;1,3,5-triazine-2,4,6-triamine
CID 159375275
Azane;carbon dioxide;methane;oxalic acid;1,3,5-triazine-2,4,6-triamine;urea
CID 159977811

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate?
The IUPAC name of oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate (CID 155619027) is oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate.
What is the SMILES notation for oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate?
The canonical SMILES for oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate is Nc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate?
The InChIKey is KAKBYJYSFOENCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.C2H2O4.2H2O/c4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2.
What are the key properties of oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate?
oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate has a molecular weight of 252.19 g/mol, XLogP of -3.88, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1,3,5-triazine-2,4,6-triamine;dihydrate is sourced from PubChem (CID 155619027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).