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Home > Imidazoles > 178979-13-0
178979-13-0 | 1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-propyl-
CAS No: 178979-13-0 Catalog No: AG0026K7 MDL No:
Product Description
Catalog Number:
AG0026K7
Chemical Name:
1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-propyl-
CAS Number:
178979-13-0
Molecular Formula:
C16H21N3O3S
Molecular Weight:
335.4212
IUPAC Name:
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methanol
InChI:
InChI=1S/C16H21N3O3S/c1-4-8-18-14(10-20)17-15(11(2)3)16(18)23-13-7-5-6-12(9-13)19(21)22/h5-7,9,11,20H,4,8,10H2,1-3H3
InChI Key:
BCMOBQYHCSOSAC-UHFFFAOYSA-N
SMILES:
CCCn1c(CO)nc(c1Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.13g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.422g/mol
Monoisotopic Mass:
335.13g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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