CID 45014859
PubChem CID
45014859
Structure
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(2-hydroxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
InChI=1S/C20H23N5O2S/c1-13(2)12-25-18(15-8-10-21-11-9-15)23-24-20(25)28-14(3)19(27)22-16-6-4-5-7-17(16)26/h4-11,13-14,26H,12H2,1-3H3,(H,22,27)
HPKJAAFBFPLGMA-UHFFFAOYSA-N
CC(C)CN1C(=NN=C1SC(C)C(=O)NC2=CC=CC=C2O)C3=CC=NC=C3
C20H23N5O2S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
397.15724617 g/mol
Property Name
Monoisotopic Mass
Property Value
397.15724617 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
503
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
1
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
CONTENTS