CID 45014363
PubChem CID
45014363
Structure
Molecular Formula
Status
Non-live
Molecular Weight
465.6 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
InChI=1S/C24H27N5O3S/c1-17-12-13-20(21(14-17)29(31)32)25-23(30)16-33-24-27-26-22(15-18-8-4-2-5-9-18)28(24)19-10-6-3-7-11-19/h2,4-5,8-9,12-14,19H,3,6-7,10-11,15-16H2,1H3,(H,25,30)
LMCOQXIFNMQOCM-UHFFFAOYSA-N
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3CCCCC3)CC4=CC=CC=C4)[N+](=O)[O-]
C24H27N5O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
465.6 g/mol
Property Name
XLogP3-AA
Property Value
5.6
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
465.18346091 g/mol
Property Name
Monoisotopic Mass
Property Value
465.18346091 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
651
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