CID 45011966
PubChem CID
45011966
Structure
Molecular Formula
Status
Non-live
Molecular Weight
429.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
InChI=1S/C25H23N3O2S/c1-2-28-24(17-30-22-11-7-4-8-12-22)26-27-25(28)31-18-23(29)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16H,2,17-18H2,1H3
SVVCAAMCVXKIMB-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)COC4=CC=CC=C4
C25H23N3O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
429.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
429.15109816 g/mol
Property Name
Monoisotopic Mass
Property Value
429.15109816 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.3 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
543
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