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

C3H12N6O12S3 — CID 68603217

IUPACsulfuric acid;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H6N6.3H2O4S/c4-1-7-2(5)9-3(6)8-1;3*1-5(2,3)4/h(H6,4,5,6,7,8,9);3*(H2,1,2,3,4)
InChIKeyXCPYQBOFMQZVOY-UHFFFAOYSA-N
MW420.36 g/mol
LogP-3.34
Rot. Bonds

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

sulfuric acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 68603217) has the molecular formula C3H12N6O12S3 and a molecular weight of 420.36 g/mol. Its IUPAC name is sulfuric acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namesulfuric acid;1,3,5-triazine-2,4,6-triamine
PubChem CID68603217
Molecular FormulaC3H12N6O12S3
Molecular Weight420.36 g/mol
Exact Mass419.97
IUPAC Namesulfuric acid;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H6N6.3H2O4S/c4-1-7-2(5)9-3(6)8-1;3*1-5(2,3)4/h(H6,4,5,6,7,8,9);3*(H2,1,2,3,4)
InChIKeyXCPYQBOFMQZVOY-UHFFFAOYSA-N
XLogP-3.34
TPSA340.53 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.36
LogP ≤ 5-3.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of sulfuric acid;1,3,5-triazine-2,4,6-triamine (CID 68603217) is sulfuric acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for sulfuric acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for sulfuric acid;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is XCPYQBOFMQZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.3H2O4S/c4-1-7-2(5)9-3(6)8-1;3*1-5(2,3)4/h(H6,4,5,6,7,8,9);3*(H2,1,2,3,4).
What are the key properties of sulfuric acid;1,3,5-triazine-2,4,6-triamine?
sulfuric acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 420.36 g/mol, XLogP of -3.34, 0 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 68603217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).