CID 45017928
PubChem CID
45017928
Structure
Molecular Formula
Status
Non-live
Molecular Weight
433.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
1-(4-methoxy-3-nitrophenyl)-2-[[5-(morpholin-4-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
InChI=1S/C19H23N5O5S/c1-3-6-23-18(12-22-7-9-29-10-8-22)20-21-19(23)30-13-16(25)14-4-5-17(28-2)15(11-14)24(26)27/h3-5,11H,1,6-10,12-13H2,2H3
UVQVJSNLMVVQHM-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)CN3CCOCC3)[N+](=O)[O-]
C19H23N5O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
433.5 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
433.14199002 g/mol
Property Name
Monoisotopic Mass
Property Value
433.14199002 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
600
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