potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate

C4H4KN3O2S — CID 18739531

IUPACpotassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate
SMILESO=C([O-])Cc1nc(=S)[nH][nH]1.[K+]
InChIInChI=1S/C4H5N3O2S.K/c8-3(9)1-2-5-4(10)7-6-2;/h1H2,(H,8,9)(H2,5,6,7,10);/q;+1/p-1
InChIKeyPDKBTRRGLPRZSQ-UHFFFAOYSA-M
MW197.26 g/mol
LogP-4.24
Rot. Bonds2

About potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate

potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate (PubChem CID 18739531) has the molecular formula C4H4KN3O2S and a molecular weight of 197.26 g/mol. Its IUPAC name is potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namepotassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate
PubChem CID18739531
Molecular FormulaC4H4KN3O2S
Molecular Weight197.26 g/mol
Exact Mass196.97
IUPAC Namepotassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate
SMILESO=C([O-])Cc1nc(=S)[nH][nH]1.[K+]
InChIInChI=1S/C4H5N3O2S.K/c8-3(9)1-2-5-4(10)7-6-2;/h1H2,(H,8,9)(H2,5,6,7,10);/q;+1/p-1
InChIKeyPDKBTRRGLPRZSQ-UHFFFAOYSA-M
XLogP-4.24
TPSA84.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-4.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium bis(2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate)
CID 70604301
N,N-dimethyl-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetamide
CID 21331059
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
potassium 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 18739525
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 118404135
5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43831244
prop-2-enyl 5-sulfanylidene-1,2-dihydro-1,2,4-triazole-3-carboxylate
CID 169098297
5-methyl-3-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)methyl]oxolan-2-one
CID 12008552
N-[2-hydroxy-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 175515962
sodium 2-trimethylsilylacetate
CID 141466987
2-(1,2-thiazol-3-yl)acetate
CID 22119909
2-[5-(2-hydroxyethyl)-2-methyl-1,3-thiazol-4-yl]acetate
CID 11970591

Frequently Asked Questions

What is the IUPAC name of potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate?
The IUPAC name of potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate (CID 18739531) is potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate is O=C([O-])Cc1nc(=S)[nH][nH]1.[K+].
What is the InChIKey of potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate?
The InChIKey is PDKBTRRGLPRZSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2S.K/c8-3(9)1-2-5-4(10)7-6-2;/h1H2,(H,8,9)(H2,5,6,7,10);/q;+1/p-1.
What are the key properties of potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate?
potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate has a molecular weight of 197.26 g/mol, XLogP of -4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 18739531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).