(5-methyl-2H-triazol-4-yl)methanesulfinate

C4H6N3O2S- — CID 139316430

IUPAC(5-methyl-2H-triazol-4-yl)methanesulfinate
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)/p-1
InChIKeyJNOKUQPFVKHQHS-UHFFFAOYSA-M
MW160.18 g/mol
LogP-0.51
Rot. Bonds2

About (5-methyl-2H-triazol-4-yl)methanesulfinate

(5-methyl-2H-triazol-4-yl)methanesulfinate (PubChem CID 139316430) has the molecular formula C4H6N3O2S- and a molecular weight of 160.18 g/mol. Its IUPAC name is (5-methyl-2H-triazol-4-yl)methanesulfinate.

Molecular Properties

Compound Name(5-methyl-2H-triazol-4-yl)methanesulfinate
PubChem CID139316430
Molecular FormulaC4H6N3O2S-
Molecular Weight160.18 g/mol
Exact Mass160.02
IUPAC Name(5-methyl-2H-triazol-4-yl)methanesulfinate
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)/p-1
InChIKeyJNOKUQPFVKHQHS-UHFFFAOYSA-M
XLogP-0.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)methanesulfinate?
The IUPAC name of (5-methyl-2H-triazol-4-yl)methanesulfinate (CID 139316430) is (5-methyl-2H-triazol-4-yl)methanesulfinate.
What is the SMILES notation for (5-methyl-2H-triazol-4-yl)methanesulfinate?
The canonical SMILES for (5-methyl-2H-triazol-4-yl)methanesulfinate is Cc1n[nH]nc1CS(=O)[O-].
What is the InChIKey of (5-methyl-2H-triazol-4-yl)methanesulfinate?
The InChIKey is JNOKUQPFVKHQHS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (5-methyl-2H-triazol-4-yl)methanesulfinate?
(5-methyl-2H-triazol-4-yl)methanesulfinate has a molecular weight of 160.18 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2H-triazol-4-yl)methanesulfinate is sourced from PubChem (CID 139316430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).