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

C15H24N18O12 — CID 175839642

IUPACoxalic acid;tris(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/3C3H6N6.3C2H2O4/c3*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h3*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6)
InChIKeyMZAKMGQTEOCPDU-UHFFFAOYSA-N
MW648.47 g/mol
LogP-6.68
Rot. Bonds

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

oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) (PubChem CID 175839642) has the molecular formula C15H24N18O12 and a molecular weight of 648.47 g/mol. Its IUPAC name is oxalic acid;tris(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Nameoxalic acid;tris(1,3,5-triazine-2,4,6-triamine)
PubChem CID175839642
Molecular FormulaC15H24N18O12
Molecular Weight648.47 g/mol
Exact Mass648.18
IUPAC Nameoxalic acid;tris(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/3C3H6N6.3C2H2O4/c3*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h3*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6)
InChIKeyMZAKMGQTEOCPDU-UHFFFAOYSA-N
XLogP-6.68
TPSA573.99 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.47
LogP ≤ 5-6.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;tris(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) (CID 175839642) is oxalic acid;tris(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for oxalic acid;tris(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;tris(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is MZAKMGQTEOCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H6N6.3C2H2O4/c3*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h3*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;tris(1,3,5-triazine-2,4,6-triamine)?
oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 648.47 g/mol, XLogP of -6.68, 0 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;tris(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 175839642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).