CID 31280410
PubChem CID
31280410
Structure
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
(2R)-N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
InChI=1S/C21H24N4O3S/c1-13-8-6-7-9-16(13)19-23-24-21(25(19)3)29-14(2)20(26)22-17-12-15(27-4)10-11-18(17)28-5/h6-12,14H,1-5H3,(H,22,26)/t14-/m1/s1
QPRUBEUDKWAZKQ-CQSZACIVSA-N
CC1=CC=CC=C1C2=NN=C(N2C)S[C@H](C)C(=O)NC3=C(C=CC(=C3)OC)OC
C21H24N4O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
412.15691181 g/mol
Property Name
Monoisotopic Mass
Property Value
412.15691181 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
540
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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