CID 56733931
PubChem CID
56733931
Structure
Molecular Formula
Status
Non-live
Molecular Weight
413.4 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
N-(3-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C19H16FN5O3S/c1-2-10-24-18(13-6-8-16(9-7-13)25(27)28)22-23-19(24)29-12-17(26)21-15-5-3-4-14(20)11-15/h2-9,11H,1,10,12H2,(H,21,26)
ICAHDKFZGQMFNM-UHFFFAOYSA-N
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)F)C3=CC=C(C=C3)[N+](=O)[O-]
C19H16FN5O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
413.4 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
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
413.09578873 g/mol
Property Name
Monoisotopic Mass
Property Value
413.09578873 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
585
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