2H-triazol-4-ylmethanedisulfonic acid

C3H5N3O6S2 — CID 87295631

IUPAC2H-triazol-4-ylmethanedisulfonic acid
SMILESO=S(=O)(O)C(c1cn[nH]n1)S(=O)(=O)O
InChIInChI=1S/C3H5N3O6S2/c7-13(8,9)3(14(10,11)12)2-1-4-6-5-2/h1,3H,(H,4,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyLKGDNYSGBMUGJI-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.42
Rot. Bonds3

About 2H-triazol-4-ylmethanedisulfonic acid

2H-triazol-4-ylmethanedisulfonic acid (PubChem CID 87295631) has the molecular formula C3H5N3O6S2 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2H-triazol-4-ylmethanedisulfonic acid.

Molecular Properties

Compound Name2H-triazol-4-ylmethanedisulfonic acid
PubChem CID87295631
Molecular FormulaC3H5N3O6S2
Molecular Weight243.22 g/mol
Exact Mass242.96
IUPAC Name2H-triazol-4-ylmethanedisulfonic acid
SMILESO=S(=O)(O)C(c1cn[nH]n1)S(=O)(=O)O
InChIInChI=1S/C3H5N3O6S2/c7-13(8,9)3(14(10,11)12)2-1-4-6-5-2/h1,3H,(H,4,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyLKGDNYSGBMUGJI-UHFFFAOYSA-N
XLogP-1.42
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
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 2H-triazol-4-ylmethanedisulfonic acid?
The IUPAC name of 2H-triazol-4-ylmethanedisulfonic acid (CID 87295631) is 2H-triazol-4-ylmethanedisulfonic acid.
What is the SMILES notation for 2H-triazol-4-ylmethanedisulfonic acid?
The canonical SMILES for 2H-triazol-4-ylmethanedisulfonic acid is O=S(=O)(O)C(c1cn[nH]n1)S(=O)(=O)O.
What is the InChIKey of 2H-triazol-4-ylmethanedisulfonic acid?
The InChIKey is LKGDNYSGBMUGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O6S2/c7-13(8,9)3(14(10,11)12)2-1-4-6-5-2/h1,3H,(H,4,5,6)(H,7,8,9)(H,10,11,12).
What are the key properties of 2H-triazol-4-ylmethanedisulfonic acid?
2H-triazol-4-ylmethanedisulfonic acid has a molecular weight of 243.22 g/mol, XLogP of -1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylmethanedisulfonic acid is sourced from PubChem (CID 87295631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).