CID 56733887
PubChem CID
56733887
Structure
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
- Create:2012-03-08
Chemical Structure Depiction
2-[[5-(4-aminophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
InChI=1S/C20H21N5OS/c1-2-12-25-19(16-8-10-17(21)11-9-16)23-24-20(25)27-14-18(26)22-13-15-6-4-3-5-7-15/h2-11H,1,12-14,21H2,(H,22,26)
XZYMZSZBZQLUHW-UHFFFAOYSA-N
C=CCN1C(=NN=C1SCC(=O)NCC2=CC=CC=C2)C3=CC=C(C=C3)N
C20H21N5OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
379.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
379.14668148 g/mol
Property Name
Monoisotopic Mass
Property Value
379.14668148 g/mol
Property Name
Topological Polar Surface Area
Property Value
111 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
477
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
CONTENTS