CID 45012058
PubChem CID
45012058
Structure
Molecular Formula
Status
Non-live
Molecular Weight
443.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
4-[2-[[4-(2-methoxyethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
InChI=1S/C22H25N3O5S/c1-27-12-11-25-21(16-30-20-9-7-18(28-2)8-10-20)23-24-22(25)31-14-13-29-19-5-3-17(15-26)4-6-19/h3-10,15H,11-14,16H2,1-2H3
WCGWDCHGPLVCOY-UHFFFAOYSA-N
COCCN1C(=NN=C1SCCOC2=CC=C(C=C2)C=O)COC3=CC=C(C=C3)OC
C22H25N3O5S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
443.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
13
Property Name
Exact Mass
Property Value
443.15149208 g/mol
Property Name
Monoisotopic Mass
Property Value
443.15149208 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
502
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