4-amino-1,3,5-triazine-2-sulfonic acid

C3H4N4O3S — CID 15608174

IUPAC4-amino-1,3,5-triazine-2-sulfonic acid
SMILESNc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C3H4N4O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10)(H2,4,5,6,7)
InChIKeyLMXCRLPNLXENTB-UHFFFAOYSA-N
MW176.16 g/mol
LogP-1.30
Rot. Bonds1

About 4-amino-1,3,5-triazine-2-sulfonic acid

4-amino-1,3,5-triazine-2-sulfonic acid (PubChem CID 15608174) has the molecular formula C3H4N4O3S and a molecular weight of 176.16 g/mol. Its IUPAC name is 4-amino-1,3,5-triazine-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1,3,5-triazine-2-sulfonic acid
PubChem CID15608174
Molecular FormulaC3H4N4O3S
Molecular Weight176.16 g/mol
Exact Mass176.00
IUPAC Name4-amino-1,3,5-triazine-2-sulfonic acid
SMILESNc1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C3H4N4O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10)(H2,4,5,6,7)
InChIKeyLMXCRLPNLXENTB-UHFFFAOYSA-N
XLogP-1.30
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-amino-1,3,5-triazine-2-sulfonic acid?
The IUPAC name of 4-amino-1,3,5-triazine-2-sulfonic acid (CID 15608174) is 4-amino-1,3,5-triazine-2-sulfonic acid.
What is the SMILES notation for 4-amino-1,3,5-triazine-2-sulfonic acid?
The canonical SMILES for 4-amino-1,3,5-triazine-2-sulfonic acid is Nc1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of 4-amino-1,3,5-triazine-2-sulfonic acid?
The InChIKey is LMXCRLPNLXENTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O3S/c4-2-5-1-6-3(7-2)11(8,9)10/h1H,(H,8,9,10)(H2,4,5,6,7).
What are the key properties of 4-amino-1,3,5-triazine-2-sulfonic acid?
4-amino-1,3,5-triazine-2-sulfonic acid has a molecular weight of 176.16 g/mol, XLogP of -1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3,5-triazine-2-sulfonic acid is sourced from PubChem (CID 15608174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).