CID 45011823
PubChem CID
45011823
Structure
Molecular Formula
Status
Non-live
Molecular Weight
399.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
3-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
InChI=1S/C21H25N3O3S/c1-4-24-20(15-16-10-11-18(25-2)19(14-16)26-3)22-23-21(24)28-13-12-27-17-8-6-5-7-9-17/h5-11,14H,4,12-13,15H2,1-3H3
DTTKZKIOGIJOKW-UHFFFAOYSA-N
CCN1C(=NN=C1SCCOC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC
C21H25N3O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
399.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
399.16166284 g/mol
Property Name
Monoisotopic Mass
Property Value
399.16166284 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
439
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