CID 51450057
PubChem CID
51450057
Structure
Molecular Formula
Status
Non-live
Molecular Weight
481.0 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(2R)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
InChI=1S/C25H25ClN4O2S/c1-17(24(31)27-20-13-12-18-8-3-4-9-19(18)16-20)33-25-29-28-23(30(25)14-7-15-32-2)21-10-5-6-11-22(21)26/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,27,31)/t17-/m1/s1
DRXAUABCDTVFGZ-QGZVFWFLSA-N
C[C@H](C(=O)NC1=CC2=CC=CC=C2C=C1)SC3=NN=C(N3CCCOC)C4=CC=CC=C4Cl
C25H25ClN4O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
481.0 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
480.1386749 g/mol
Property Name
Monoisotopic Mass
Property Value
480.1386749 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
629
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