CID 56733553
PubChem CID
56733553
Structure
Molecular Formula
Status
Non-live
Molecular Weight
414.4 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
InChI=1S/C19H18N4O5S/c1-22-18(12-4-7-14(8-5-12)23(25)26)20-21-19(22)29-11-15(24)13-6-9-16(27-2)17(10-13)28-3/h4-10H,11H2,1-3H3
SOEFPDNEKNOZOV-UHFFFAOYSA-N
CN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OC)OC)C3=CC=C(C=C3)[N+](=O)[O-]
C19H18N4O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
414.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
414.09979086 g/mol
Property Name
Monoisotopic Mass
Property Value
414.09979086 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
569
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
CONTENTS