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Home > Imidazoles > 178979-03-8
178979-03-8 | 1H-Imidazole-2-methanol, 1-methyl-4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-
CAS No: 178979-03-8 Catalog No: AG0026J2 MDL No:
Product Description
Catalog Number:
AG0026J2
Chemical Name:
1H-Imidazole-2-methanol, 1-methyl-4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-
CAS Number:
178979-03-8
Molecular Formula:
C14H17N3O3S
Molecular Weight:
307.3681
IUPAC Name:
[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C14H17N3O3S/c1-9(2)13-14(16(3)12(8-18)15-13)21-11-6-4-5-10(7-11)17(19)20/h4-7,9,18H,8H2,1-3H3
InChI Key:
VTHJXLCUDZONMG-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1C)Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.099g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.368g/mol
Monoisotopic Mass:
307.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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