(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 5483
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(=S)[nH]1
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(=S)[nH]1
• 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
• InChIKey: DYLXWYPNDHPRPQ-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
• Synonyms: (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 99444321; 160968911
• PubChem CID: 976666

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.514687
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.63791984
• LogD (pH = 7.4): -1.2450656
• Log P: 1.6662579
• Molar Refractivity: 58.5986 cm^3
• Polarizability: 22.841022 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -2.84
• Solubility (Water): 3.32e-01 g/l

DETAILS

DrugBank - DB07850

Drug information: experimental