CID 56733531
PubChem CID
56733531
Structure
Molecular Formula
Status
Non-live
Molecular Weight
427.5 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
N-(3-fluoro-4-methylphenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C20H18FN5O3S/c1-3-10-25-19(14-5-8-16(9-6-14)26(28)29)23-24-20(25)30-12-18(27)22-15-7-4-13(2)17(21)11-15/h3-9,11H,1,10,12H2,2H3,(H,22,27)
JUIJODKTSUEVOS-UHFFFAOYSA-N
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)[N+](=O)[O-])F
C20H18FN5O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
427.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
427.11143879 g/mol
Property Name
Monoisotopic Mass
Property Value
427.11143879 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
614
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