CID 56733974
PubChem CID
56733974
Structure
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
N-(2-ethylphenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C19H19N5O3S/c1-3-13-6-4-5-7-16(13)20-17(25)12-28-19-22-21-18(23(19)2)14-8-10-15(11-9-14)24(26)27/h4-11H,3,12H2,1-2H3,(H,20,25)
QKRUEZCHNMKCCU-UHFFFAOYSA-N
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)[N+](=O)[O-]
C19H19N5O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
6
Property Name
Exact Mass
Property Value
397.12086066 g/mol
Property Name
Monoisotopic Mass
Property Value
397.12086066 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
538
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