(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.

Triazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Triazoles

Calculated Property

kind Value Source
logP 1.31 ALOGPS
logS -2.8 ALOGPS
Water Solubility 3.32e-01 g/l ALOGPS
logP 1.67 ChemAxon
IUPAC Name (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon
Traditional IUPAC Name (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon
Molecular Weight 227.283 ChemAxon
Monoisotopic Weight 227.072847365 ChemAxon
SMILES [H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O ChemAxon
Molecular Formula C9H13N3O2S ChemAxon
InChI InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1 ChemAxon
InChIKey InChIKey=DYLXWYPNDHPRPQ-NTSWFWBYSA-N ChemAxon
Polar Surface Area (PSA) 73.72 ChemAxon
Refractivity 58.6 ChemAxon
Polarizability 23.14 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 4.51 ChemAxon
pKa (strongest basic) -2.4 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase : in Escherichia coli (strain K12)