2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid

C6H5N5O3S — CID 88882949

IUPAC2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(-c2ncn[nH]2)nc1
InChIInChI=1S/C6H5N5O3S/c12-15(13,14)4-1-7-5(8-2-4)6-9-3-10-11-6/h1-3H,(H,9,10,11)(H,12,13,14)
InChIKeyWAAXMTGZBGPQKZ-UHFFFAOYSA-N
MW227.21 g/mol
LogP-0.49
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid

2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid (PubChem CID 88882949) has the molecular formula C6H5N5O3S and a molecular weight of 227.21 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid
PubChem CID88882949
Molecular FormulaC6H5N5O3S
Molecular Weight227.21 g/mol
Exact Mass227.01
IUPAC Name2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(-c2ncn[nH]2)nc1
InChIInChI=1S/C6H5N5O3S/c12-15(13,14)4-1-7-5(8-2-4)6-9-3-10-11-6/h1-3H,(H,9,10,11)(H,12,13,14)
InChIKeyWAAXMTGZBGPQKZ-UHFFFAOYSA-N
XLogP-0.49
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 5-0.49
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 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid (CID 88882949) is 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid is O=S(=O)(O)c1cnc(-c2ncn[nH]2)nc1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid?
The InChIKey is WAAXMTGZBGPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O3S/c12-15(13,14)4-1-7-5(8-2-4)6-9-3-10-11-6/h1-3H,(H,9,10,11)(H,12,13,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid?
2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid has a molecular weight of 227.21 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)pyrimidine-5-sulfonic acid is sourced from PubChem (CID 88882949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).