CID 51911170
PubChem CID
51911170
Structure
Molecular Formula
Status
Non-live
Molecular Weight
432.6 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
[(1R)-1-[4-butyl-5-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
InChI=1S/C23H37N5OS/c1-8-10-15-28-21(19(9-2)27(6)7)25-26-22(28)30-16-20(29)24-18-13-11-17(12-14-18)23(3,4)5/h11-14,19H,8-10,15-16H2,1-7H3,(H,24,29)/p+1/t19-/m1/s1
SEKRDWOEICLNJP-LJQANCHMSA-O
CCCCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(C)(C)C)[C@@H](CC)[NH+](C)C
C23H38N5OS+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
432.6 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
432.27970703 g/mol
Property Name
Monoisotopic Mass
Property Value
432.27970703 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.6 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
516
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
CONTENTS