CID 27328775
PubChem CID
27328775
Structure
Molecular Formula
Status
Non-live
Molecular Weight
450.5 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
InChI=1S/C24H20F2N4OS/c1-16(23(31)27-21-9-5-8-20(26)14-21)32-24-29-28-22(18-10-12-19(25)13-11-18)30(24)15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,27,31)/t16-/m0/s1
YMTIFOVLXRZRMC-INIZCTEOSA-N
C[C@@H](C(=O)NC1=CC(=CC=C1)F)SC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)F
C24H20F2N4OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
450.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
450.13258877 g/mol
Property Name
Monoisotopic Mass
Property Value
450.13258877 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
601
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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
Old substance
CONTENTS