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917749-47-4 | 1-(2,6-Dimethyl-piperidin-1-yl)-2-(3-mercapto-benzo[4,5]imidazo[2,1-c][1,2,4]triazol-9-yl)-ethanone
CAS No: 917749-47-4 Catalog No: AG01EZ77 MDL No:
Product Description
Catalog Number:
AG01EZ77
Chemical Name:
1-(2,6-Dimethyl-piperidin-1-yl)-2-(3-mercapto-benzo[4,5]imidazo[2,1-c][1,2,4]triazol-9-yl)-ethanone
CAS Number:
917749-47-4
Molecular Formula:
C17H21N5OS
Molecular Weight:
343.4465
IUPAC Name:
1-(2,6-dimethylpiperidin-1-yl)-2-(1-sulfanylidene-2H-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
InChI:
InChI=1S/C17H21N5OS/c1-11-6-5-7-12(2)21(11)15(23)10-20-13-8-3-4-9-14(13)22-16(20)18-19-17(22)24/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,24)
InChI Key:
DRHXYRWODUKKMQ-UHFFFAOYSA-N
SMILES:
CC1CCCC(N1C(=O)Cn1c2nnc(n2c2c1cccc2)S)C
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.147g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.449g/mol
Monoisotopic Mass:
343.147g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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