methyl 1-({[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 122277
• Molecular Formular: C9H9F3N6O2S
• Molecular Mass: 322.2669696
• Monoisotopic Mass: 322.04597922
• SMILES: c1(n(c(nn1)SCn1nc(cc1)C(=O)OC)N)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nnc(n1N)C(F)(F)F
• InChI: InChI=1S/C9H9F3N6O2S/c1-20-6(19)5-2-3-17(16-5)4-21-8-15-14-7(18(8)13)9(10,11)12/h2-3H,4,13H2,1H3
• InChIKey: XLGAUXYTSPJOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-({[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl}methyl)pyrazole-3-carboxylate
• Synonyms: methyl 1-(((4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl)thio)methyl)-1H-pyrazole-3-carboxylate

Database IDs

• PubChem SID: 162216630
• PubChem CID: 7018642

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5608297
• LogD (pH = 7.4): 0.56085074
• Log P: 0.560851
• Molar Refractivity: 82.5965 cm^3
• Polarizability: 24.755598 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true