5-methyl-2H-triazole-4-sulfinic acid

C3H5N3O2S — CID 54099400

IUPAC5-methyl-2H-triazole-4-sulfinic acid
SMILESCc1n[nH]nc1S(=O)O
InChIInChI=1S/C3H5N3O2S/c1-2-3(9(7)8)5-6-4-2/h1H3,(H,7,8)(H,4,5,6)
InChIKeyWFEINDLNDLNLAI-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.31
Rot. Bonds1

About 5-methyl-2H-triazole-4-sulfinic acid

5-methyl-2H-triazole-4-sulfinic acid (PubChem CID 54099400) has the molecular formula C3H5N3O2S and a molecular weight of 147.16 g/mol. Its IUPAC name is 5-methyl-2H-triazole-4-sulfinic acid.

Molecular Properties

Compound Name5-methyl-2H-triazole-4-sulfinic acid
PubChem CID54099400
Molecular FormulaC3H5N3O2S
Molecular Weight147.16 g/mol
Exact Mass147.01
IUPAC Name5-methyl-2H-triazole-4-sulfinic acid
SMILESCc1n[nH]nc1S(=O)O
InChIInChI=1S/C3H5N3O2S/c1-2-3(9(7)8)5-6-4-2/h1H3,(H,7,8)(H,4,5,6)
InChIKeyWFEINDLNDLNLAI-UHFFFAOYSA-N
XLogP-0.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2H-triazole-4-sulfinic acid?
The IUPAC name of 5-methyl-2H-triazole-4-sulfinic acid (CID 54099400) is 5-methyl-2H-triazole-4-sulfinic acid.
What is the SMILES notation for 5-methyl-2H-triazole-4-sulfinic acid?
The canonical SMILES for 5-methyl-2H-triazole-4-sulfinic acid is Cc1n[nH]nc1S(=O)O.
What is the InChIKey of 5-methyl-2H-triazole-4-sulfinic acid?
The InChIKey is WFEINDLNDLNLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2S/c1-2-3(9(7)8)5-6-4-2/h1H3,(H,7,8)(H,4,5,6).
What are the key properties of 5-methyl-2H-triazole-4-sulfinic acid?
5-methyl-2H-triazole-4-sulfinic acid has a molecular weight of 147.16 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-triazole-4-sulfinic acid is sourced from PubChem (CID 54099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).