CID 45010143
PubChem CID
45010143
Structure
Molecular Formula
Status
Non-live
Molecular Weight
509.0 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
N-(3-chloro-2-methylphenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C26H25ClN4O3S/c1-17-20(27)10-7-11-21(17)28-25(32)16-35-26-30-29-24(31(26)19-8-5-4-6-9-19)15-18-12-13-22(33-2)23(14-18)34-3/h4-14H,15-16H2,1-3H3,(H,28,32)
FXAFKPSSUCRTGV-UHFFFAOYSA-N
CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)OC
C26H25ClN4O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
509.0 g/mol
Property Name
XLogP3-AA
Property Value
5.7
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
9
Property Name
Exact Mass
Property Value
508.1335895 g/mol
Property Name
Monoisotopic Mass
Property Value
508.1335895 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
671
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