4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 5697
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: Nn1c(=S)[nH]nc1c1ccccc1C
• Canonical SMILES: Cc1ccccc1c1n[nH]c(=S)n1N
• InChI: InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
• InChIKey: CUEYNOAJNUCBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

Database IDs

• PubChem SID: 160969124; 99444540
• PubChem CID: 2405215

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.504928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.394191
• LogD (pH = 7.4): 2.174225
• Log P: 2.4011314
• Molar Refractivity: 61.3523 cm^3
• Polarizability: 22.905434 Å^3
• Polar Surface Area: 53.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -2.84
• Solubility (Water): 2.96e-01 g/l

DETAILS

DrugBank - DB08069

Drug information: experimental