4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid

C7H9N3O2S — CID 83880491

IUPAC4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(=S)n1C1CCC1
InChIInChI=1S/C7H9N3O2S/c11-6(12)5-8-9-7(13)10(5)4-2-1-3-4/h4H,1-3H2,(H,9,13)(H,11,12)
InChIKeySGGAJFMAZBHVFM-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.36
Rot. Bonds2

About 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid

4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 83880491) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID83880491
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(=S)n1C1CCC1
InChIInChI=1S/C7H9N3O2S/c11-6(12)5-8-9-7(13)10(5)4-2-1-3-4/h4H,1-3H2,(H,9,13)(H,11,12)
InChIKeySGGAJFMAZBHVFM-UHFFFAOYSA-N
XLogP1.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid (CID 83880491) is 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(=S)n1C1CCC1.
What is the InChIKey of 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is SGGAJFMAZBHVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-6(12)5-8-9-7(13)10(5)4-2-1-3-4/h4H,1-3H2,(H,9,13)(H,11,12).
What are the key properties of 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid?
4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).