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Home > Imidazoles > 178979-12-9
178979-12-9 | 1H-Imidazole-2-methanol, 1-ethyl-4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-
CAS No: 178979-12-9 Catalog No: AG0026K8 MDL No:
Product Description
Catalog Number:
AG0026K8
Chemical Name:
1H-Imidazole-2-methanol, 1-ethyl-4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-
CAS Number:
178979-12-9
Molecular Formula:
C15H19N3O3S
Molecular Weight:
321.3947
IUPAC Name:
[1-ethyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C15H19N3O3S/c1-4-17-13(9-19)16-14(10(2)3)15(17)22-12-7-5-6-11(8-12)18(20)21/h5-8,10,19H,4,9H2,1-3H3
InChI Key:
LPVSRZWBDDAOOG-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1CC)Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.115g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.395g/mol
Monoisotopic Mass:
321.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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