(5-methyl-2H-triazol-4-yl)methanesulfinic acid

C4H7N3O2S — CID 139316431

IUPAC(5-methyl-2H-triazol-4-yl)methanesulfinic acid
SMILESCc1n[nH]nc1CS(=O)O
InChIInChI=1S/C4H7N3O2S/c1-3-4(2-10(8)9)6-7-5-3/h2H2,1H3,(H,8,9)(H,5,6,7)
InChIKeyJNOKUQPFVKHQHS-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.17
Rot. Bonds2

About (5-methyl-2H-triazol-4-yl)methanesulfinic acid

(5-methyl-2H-triazol-4-yl)methanesulfinic acid (PubChem CID 139316431) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is (5-methyl-2H-triazol-4-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5-methyl-2H-triazol-4-yl)methanesulfinic acid
PubChem CID139316431
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name(5-methyl-2H-triazol-4-yl)methanesulfinic acid
SMILESCc1n[nH]nc1CS(=O)O
InChIInChI=1S/C4H7N3O2S/c1-3-4(2-10(8)9)6-7-5-3/h2H2,1H3,(H,8,9)(H,5,6,7)
InChIKeyJNOKUQPFVKHQHS-UHFFFAOYSA-N
XLogP-0.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.17
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-triazol-4-yl)methanesulfinic acid?
The IUPAC name of (5-methyl-2H-triazol-4-yl)methanesulfinic acid (CID 139316431) is (5-methyl-2H-triazol-4-yl)methanesulfinic acid.
What is the SMILES notation for (5-methyl-2H-triazol-4-yl)methanesulfinic acid?
The canonical SMILES for (5-methyl-2H-triazol-4-yl)methanesulfinic acid is Cc1n[nH]nc1CS(=O)O.
What is the InChIKey of (5-methyl-2H-triazol-4-yl)methanesulfinic acid?
The InChIKey is JNOKUQPFVKHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-3-4(2-10(8)9)6-7-5-3/h2H2,1H3,(H,8,9)(H,5,6,7).
What are the key properties of (5-methyl-2H-triazol-4-yl)methanesulfinic acid?
(5-methyl-2H-triazol-4-yl)methanesulfinic acid has a molecular weight of 161.19 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2H-triazol-4-yl)methanesulfinic acid is sourced from PubChem (CID 139316431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).