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Home > Imidazoles > 114772-20-2
114772-20-2 | 1H-Imidazole-5-methanol, 2-(methylthio)-1-[(4-nitrophenyl)methyl]-
CAS No: 114772-20-2 Catalog No: AG000F75 MDL No:
Product Description
Catalog Number:
AG000F75
Chemical Name:
1H-Imidazole-5-methanol, 2-(methylthio)-1-[(4-nitrophenyl)methyl]-
CAS Number:
114772-20-2
Molecular Formula:
C12H13N3O3S
Molecular Weight:
279.3149
IUPAC Name:
[2-methylsulfanyl-3-[(4-nitrophenyl)methyl]imidazol-4-yl]methanol
InChI:
InChI=1S/C12H13N3O3S/c1-19-12-13-6-11(8-16)14(12)7-9-2-4-10(5-3-9)15(17)18/h2-6,16H,7-8H2,1H3
InChI Key:
SIZHGDPUAVDLGP-UHFFFAOYSA-N
SMILES:
CSc1ncc(n1Cc1ccc(cc1)[N+](=O)[O-])CO
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.314g/mol
Monoisotopic Mass:
279.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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