CID 56733909
PubChem CID
56733909
Structure
Molecular Formula
Status
Non-live
Molecular Weight
499.5 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
N-(2-benzoylphenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C26H21N5O4S/c1-2-16-30-25(19-12-14-20(15-13-19)31(34)35)28-29-26(30)36-17-23(32)27-22-11-7-6-10-21(22)24(33)18-8-4-3-5-9-18/h2-15H,1,16-17H2,(H,27,32)
PCDLQDDZFVFJKE-UHFFFAOYSA-N
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
C26H21N5O4S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
499.5 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
9
Property Name
Exact Mass
Property Value
499.13142534 g/mol
Property Name
Monoisotopic Mass
Property Value
499.13142534 g/mol
Property Name
Topological Polar Surface Area
Property Value
148 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
779
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
CONTENTS