CID 29200528
PubChem CID
29200528
Structure
Molecular Formula
Status
Non-live
Molecular Weight
432.5 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
InChI=1S/C21H19F3N4OS/c1-13(19(29)25-16-7-5-6-15(12-16)21(22,23)24)30-20-27-26-18(14-10-11-14)28(20)17-8-3-2-4-9-17/h2-9,12-14H,10-11H2,1H3,(H,25,29)/t13-/m1/s1
IMQNEWBBKNMCCY-CYBMUJFWSA-N
C[C@H](C(=O)NC1=CC=CC(=C1)C(F)(F)F)SC2=NN=C(N2C3=CC=CC=C3)C4CC4
C21H19F3N4OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
432.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
6
Property Name
Exact Mass
Property Value
432.12316690 g/mol
Property Name
Monoisotopic Mass
Property Value
432.12316690 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
597
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