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178979-91-4 | 1H-Imidazole-4-acetonitrile, 2-[[(aminocarbonyl)oxy]methyl]-5-[(3-chlorophenyl)thio]-α,1-dimethyl-
CAS No: 178979-91-4 Catalog No: AG0026LA MDL No:
Product Description
Catalog Number:
AG0026LA
Chemical Name:
1H-Imidazole-4-acetonitrile, 2-[[(aminocarbonyl)oxy]methyl]-5-[(3-chlorophenyl)thio]-α,1-dimethyl-
CAS Number:
178979-91-4
Molecular Formula:
C15H15ClN4O2S
Molecular Weight:
350.8232
IUPAC Name:
[5-(3-chlorophenyl)sulfanyl-4-(1-cyanoethyl)-1-methylimidazol-2-yl]methyl carbamate
InChI:
InChI=1S/C15H15ClN4O2S/c1-9(7-17)13-14(23-11-5-3-4-10(16)6-11)20(2)12(19-13)8-22-15(18)21/h3-6,9H,8H2,1-2H3,(H2,18,21)
InChI Key:
HCPYXEGPJDJDPK-UHFFFAOYSA-N
SMILES:
N#CC(c1nc(n(c1Sc1cccc(c1)Cl)C)COC(=O)N)C
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.06g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
350.821g/mol
Monoisotopic Mass:
350.06g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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