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178980-72-8 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-[(3-nitrophenyl)methyl]-
CAS No: 178980-72-8 Catalog No: AG0026NI MDL No:
Product Description
Catalog Number:
AG0026NI
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-[(3-nitrophenyl)methyl]-
CAS Number:
178980-72-8
Molecular Formula:
C20H19Cl2N3O3S
Molecular Weight:
452.3542
IUPAC Name:
[5-(3,5-dichlorophenyl)sulfanyl-1-[(3-nitrophenyl)methyl]-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C20H19Cl2N3O3S/c1-12(2)19-20(29-17-8-14(21)7-15(22)9-17)24(18(11-26)23-19)10-13-4-3-5-16(6-13)25(27)28/h3-9,12,26H,10-11H2,1-2H3
InChI Key:
RUVCHUMRPHZMHF-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1Cc1cccc(c1)[N+](=O)[O-])Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.052g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.35g/mol
Monoisotopic Mass:
451.052g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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