3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

• ChemBase ID: 290118
• Molecular Formular: C16H14Cl2F3N5O
• Molecular Mass: 420.2164696
• Monoisotopic Mass: 419.05275011
• SMILES: Cl.CC(c1c(F)c(Cl)ncn1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(Cn1cncn1)O.Cl
• InChI: InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H
• InChIKey: ISUMRMYBGZGUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride
• IUPAC Traditional name: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol hydrochloride
• Synonyms: 3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

Database IDs

• CAS Number: 188416-20-8
• MDL Number: MFCD11113103
• PubChem SID: 180675649
• PubChem CID: 46941602

CALCULATED PROPERTIES

• Acid pKa: 12.698382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.647021
• LogD (pH = 7.4): 2.6472492
• Log P: 2.6472545
• Molar Refractivity: 101.1441 cm^3
• Polarizability: 32.789257 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%