2H-triazol-4-ylmethanesulfinic acid

C3H5N3O2S — CID 155297845

IUPAC2H-triazol-4-ylmethanesulfinic acid
SMILESO=S(O)Cc1cn[nH]n1
InChIInChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6)
InChIKeyKOSWRBGBCGSESI-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.47
Rot. Bonds2

About 2H-triazol-4-ylmethanesulfinic acid

2H-triazol-4-ylmethanesulfinic acid (PubChem CID 155297845) has the molecular formula C3H5N3O2S and a molecular weight of 147.16 g/mol. Its IUPAC name is 2H-triazol-4-ylmethanesulfinic acid.

Molecular Properties

Compound Name2H-triazol-4-ylmethanesulfinic acid
PubChem CID155297845
Molecular FormulaC3H5N3O2S
Molecular Weight147.16 g/mol
Exact Mass147.01
IUPAC Name2H-triazol-4-ylmethanesulfinic acid
SMILESO=S(O)Cc1cn[nH]n1
InChIInChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6)
InChIKeyKOSWRBGBCGSESI-UHFFFAOYSA-N
XLogP-0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.47
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 2H-triazol-4-ylmethanesulfinic acid?
The IUPAC name of 2H-triazol-4-ylmethanesulfinic acid (CID 155297845) is 2H-triazol-4-ylmethanesulfinic acid.
What is the SMILES notation for 2H-triazol-4-ylmethanesulfinic acid?
The canonical SMILES for 2H-triazol-4-ylmethanesulfinic acid is O=S(O)Cc1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-ylmethanesulfinic acid?
The InChIKey is KOSWRBGBCGSESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O2S/c7-9(8)2-3-1-4-6-5-3/h1H,2H2,(H,7,8)(H,4,5,6).
What are the key properties of 2H-triazol-4-ylmethanesulfinic acid?
2H-triazol-4-ylmethanesulfinic acid has a molecular weight of 147.16 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylmethanesulfinic acid is sourced from PubChem (CID 155297845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).