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188416-20-8 | 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)
CAS No: 188416-20-8 Catalog No: AG002GVA MDL No:MFCD11113103
Product Description
Catalog Number:
AG002GVA
Chemical Name:
4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)
CAS Number:
188416-20-8
Molecular Formula:
C16H14Cl2F3N5O
Molecular Weight:
420.2165
MDL Number:
MFCD11113103
IUPAC Name:
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
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
InChI Key:
ISUMRMYBGZGUMY-UHFFFAOYSA-N
SMILES:
Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(Cn1cncn1)O.Cl
Properties
Complexity:
481
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
419.053g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
420.217g/mol
Monoisotopic Mass:
419.053g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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