CID 45013949
PubChem CID
45013949
Structure
Molecular Formula
Status
Non-live
Molecular Weight
493.8 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chloro-3-nitrophenyl)ethanone
InChI=1S/C19H14BrClN4O3S/c1-2-9-24-18(13-5-3-4-6-14(13)20)22-23-19(24)29-11-17(26)12-7-8-15(21)16(10-12)25(27)28/h2-8,10H,1,9,11H2
VJOPTCRLKGGKMR-UHFFFAOYSA-N
C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3Br
C19H14BrClN4O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
493.8 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
491.96585 g/mol
Property Name
Monoisotopic Mass
Property Value
491.96585 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
610
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