CID 45008242
PubChem CID
45008242
Structure
Molecular Formula
Status
Non-live
Molecular Weight
521.4 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(4-bromo-2-fluorophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C22H22BrFN4O3S/c1-4-9-28-20(11-14-5-8-18(30-2)19(10-14)31-3)26-27-22(28)32-13-21(29)25-17-7-6-15(23)12-16(17)24/h4-8,10,12H,1,9,11,13H2,2-3H3,(H,25,29)
BWASAZVHRSOLMO-UHFFFAOYSA-N
COC1=C(C=C(C=C1)CC2=NN=C(N2CC=C)SCC(=O)NC3=C(C=C(C=C3)Br)F)OC
C22H22BrFN4O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
521.4 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
520.05800 g/mol
Property Name
Monoisotopic Mass
Property Value
520.05800 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
622
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS