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

• ChemBase ID: 122281
• Molecular Formular: C9H10F2N6O2S
• Molecular Mass: 304.2765064
• Monoisotopic Mass: 304.05540103
• SMILES: n1(c(nnc1SCn1nc(cc1)C(=O)OC)C(F)F)N
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nnc(n1N)C(F)F
• InChI: InChI=1S/C9H10F2N6O2S/c1-19-8(18)5-2-3-16(15-5)4-20-9-14-13-7(6(10)11)17(9)12/h2-3,6H,4,12H2,1H3
• InChIKey: YABKWAWBXJVBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216634
• PubChem CID: 7018682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15682936
• LogD (pH = 7.4): -0.15680403
• Log P: -0.1568037
• Molar Refractivity: 81.7251 cm^3
• Polarizability: 24.831156 Å^3
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true