CID 45016850
PubChem CID
45016850
Structure
Molecular Formula
Status
Non-live
Molecular Weight
489.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C25H23N5O4S/c1-3-17-7-9-19(10-8-17)26-23(31)16-35-25-28-27-24(18-5-4-6-21(15-18)30(32)33)29(25)20-11-13-22(34-2)14-12-20/h4-15H,3,16H2,1-2H3,(H,26,31)
IKUWJJJVORLYKD-UHFFFAOYSA-N
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC(=CC=C4)[N+](=O)[O-]
C25H23N5O4S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
489.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
8
Property Name
Exact Mass
Property Value
489.14707541 g/mol
Property Name
Monoisotopic Mass
Property Value
489.14707541 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
694
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