CID 45007728
PubChem CID
45007728
Structure
Molecular Formula
Status
Non-live
Molecular Weight
463.6 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
InChI=1S/C24H25N5OS2/c1-5-20-16(3)31-23(25-20)26-22(30)17(4)32-24-28-27-21(18-9-7-6-8-10-18)29(24)19-13-11-15(2)12-14-19/h6-14,17H,5H2,1-4H3,(H,25,26,30)
MTMMQBUIIFWLJN-UHFFFAOYSA-N
CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=CC=C4)C
C24H25N5OS2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
463.6 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
463.15005279 g/mol
Property Name
Monoisotopic Mass
Property Value
463.15005279 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
611
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
1
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
CONTENTS