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178980-09-1 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-[[4-(1,1-dimethylethyl)phenyl]methyl]-4-(1-methylethyl)-, hydrochloride (1:1)
CAS No: 178980-09-1 Catalog No: AG0026M5 MDL No:
Product Description
Catalog Number:
AG0026M5
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-[[4-(1,1-dimethylethyl)phenyl]methyl]-4-(1-methylethyl)-, hydrochloride (1:1)
CAS Number:
178980-09-1
Molecular Formula:
C24H29Cl3N2OS
Molecular Weight:
499.9239
IUPAC Name:
[1-[(4-tert-butylphenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C24H28Cl2N2OS/c1-15(2)22-23(30-20-11-18(25)10-19(26)12-20)28(21(14-29)27-22)13-16-6-8-17(9-7-16)24(3,4)5/h6-12,15,29H,13-14H2,1-5H3
InChI Key:
KXROMBBHYSNUDG-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1Cc1ccc(cc1)C(C)(C)C)Sc1cc(Cl)cc(c1)Cl)C(C)C.Cl
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.13g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
463.461g/mol
Monoisotopic Mass:
462.13g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
63.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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