CID 56736102
PubChem CID
56736102
Structure
Molecular Formula
Status
Non-live
Molecular Weight
440.5 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
1-(2,5-dimethoxyphenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
InChI=1S/C21H20N4O5S/c1-4-11-24-20(14-5-7-15(8-6-14)25(27)28)22-23-21(24)31-13-18(26)17-12-16(29-2)9-10-19(17)30-3/h4-10,12H,1,11,13H2,2-3H3
RLOOEUDPBZHXGJ-UHFFFAOYSA-N
COC1=CC(=C(C=C1)OC)C(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)[N+](=O)[O-]
C21H20N4O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
440.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
440.11544092 g/mol
Property Name
Monoisotopic Mass
Property Value
440.11544092 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
625
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