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178978-97-7 | 1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-methyl-4-(1-methylethyl)-
CAS No: 178978-97-7 Catalog No: AG0026J7 MDL No:
Product Description
Catalog Number:
AG0026J7
Chemical Name:
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-1-methyl-4-(1-methylethyl)-
CAS Number:
178978-97-7
Molecular Formula:
C14H16Cl2N2OS
Molecular Weight:
331.2606
IUPAC Name:
[5-(3,5-dichlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazol-2-yl]methanol
InChI:
InChI=1S/C14H16Cl2N2OS/c1-8(2)13-14(18(3)12(7-19)17-13)20-11-5-9(15)4-10(16)6-11/h4-6,8,19H,7H2,1-3H3
InChI Key:
DPFYGZSOTRICJF-UHFFFAOYSA-N
SMILES:
OCc1nc(c(n1C)Sc1cc(Cl)cc(c1)Cl)C(C)C
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.036g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.255g/mol
Monoisotopic Mass:
330.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Pyrazole NNRTIs 1: design and initial optimisation of a novel template. | Bioorganic & medicinal chemistry letters 20091001 |
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