CID 45018497
PubChem CID
45018497
Structure
Molecular Formula
Status
Non-live
Molecular Weight
442.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
1-(4-ethoxy-3-nitrophenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
InChI=1S/C21H22N4O5S/c1-4-24-20(15-7-6-8-16(11-15)29-3)22-23-21(24)31-13-18(26)14-9-10-19(30-5-2)17(12-14)25(27)28/h6-12H,4-5,13H2,1-3H3
ONMKBGFHJAEIOU-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OCC)[N+](=O)[O-])C3=CC(=CC=C3)OC
C21H22N4O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
442.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
9
Property Name
Exact Mass
Property Value
442.13109099 g/mol
Property Name
Monoisotopic Mass
Property Value
442.13109099 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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