1H-1,2,4-triazol-5-ylmethanesulfonic acid

C3H5N3O3S — CID 57241623

IUPAC1H-1,2,4-triazol-5-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ncn[nH]1
InChIInChI=1S/C3H5N3O3S/c7-10(8,9)1-3-4-2-5-6-3/h2H,1H2,(H,4,5,6)(H,7,8,9)
InChIKeyDBXDIUXRJBZXKM-UHFFFAOYSA-N
MW163.16 g/mol
LogP-0.81
Rot. Bonds2

About 1H-1,2,4-triazol-5-ylmethanesulfonic acid

1H-1,2,4-triazol-5-ylmethanesulfonic acid (PubChem CID 57241623) has the molecular formula C3H5N3O3S and a molecular weight of 163.16 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-ylmethanesulfonic acid.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-ylmethanesulfonic acid
PubChem CID57241623
Molecular FormulaC3H5N3O3S
Molecular Weight163.16 g/mol
Exact Mass163.01
IUPAC Name1H-1,2,4-triazol-5-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1ncn[nH]1
InChIInChI=1S/C3H5N3O3S/c7-10(8,9)1-3-4-2-5-6-3/h2H,1H2,(H,4,5,6)(H,7,8,9)
InChIKeyDBXDIUXRJBZXKM-UHFFFAOYSA-N
XLogP-0.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1H-1,2,4-triazol-5-ylmethanesulfonic acid?
The IUPAC name of 1H-1,2,4-triazol-5-ylmethanesulfonic acid (CID 57241623) is 1H-1,2,4-triazol-5-ylmethanesulfonic acid.
What is the SMILES notation for 1H-1,2,4-triazol-5-ylmethanesulfonic acid?
The canonical SMILES for 1H-1,2,4-triazol-5-ylmethanesulfonic acid is O=S(=O)(O)Cc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazol-5-ylmethanesulfonic acid?
The InChIKey is DBXDIUXRJBZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O3S/c7-10(8,9)1-3-4-2-5-6-3/h2H,1H2,(H,4,5,6)(H,7,8,9).
What are the key properties of 1H-1,2,4-triazol-5-ylmethanesulfonic acid?
1H-1,2,4-triazol-5-ylmethanesulfonic acid has a molecular weight of 163.16 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-ylmethanesulfonic acid is sourced from PubChem (CID 57241623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).