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Home > Imidazoles > 178979-10-7
178979-10-7 | 1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(phenylmethyl)-
CAS No: 178979-10-7 Catalog No: AG0026KA MDL No:
Product Description
Catalog Number:
AG0026KA
Chemical Name:
1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(phenylmethyl)-
CAS Number:
178979-10-7
Molecular Formula:
C20H21N3O3S
Molecular Weight:
383.4640
IUPAC Name:
[1-benzyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C20H21N3O3S/c1-14(2)19-20(27-17-10-6-9-16(11-17)23(25)26)22(18(13-24)21-19)12-15-7-4-3-5-8-15/h3-11,14,24H,12-13H2,1-2H3
InChI Key:
BTLOXEVXHFVMHT-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1Cc1ccccc1)Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.13g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
383.466g/mol
Monoisotopic Mass:
383.13g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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