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115906-47-3 | 2-Propanol, 1-chloro-3-[[2-methyl-4-nitro-1-(phenylmethyl)-1H-imidazol-5-yl]thio]-
CAS No: 115906-47-3 Catalog No: AG000H3W MDL No:
Product Description
Catalog Number:
AG000H3W
Chemical Name:
2-Propanol, 1-chloro-3-[[2-methyl-4-nitro-1-(phenylmethyl)-1H-imidazol-5-yl]thio]-
CAS Number:
115906-47-3
Molecular Formula:
C14H16ClN3O3S
Molecular Weight:
341.8131
IUPAC Name:
1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-3-chloropropan-2-ol
InChI:
InChI=1S/C14H16ClN3O3S/c1-10-16-13(18(20)21)14(22-9-12(19)7-15)17(10)8-11-5-3-2-4-6-11/h2-6,12,19H,7-9H2,1H3
InChI Key:
ZXIUPKJAIQGOLV-UHFFFAOYSA-N
SMILES:
ClCC(CSc1c(nc(n1Cc1ccccc1)C)[N+](=O)[O-])O
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.06g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.81g/mol
Monoisotopic Mass:
341.06g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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