CID 51411463
PubChem CID
51411463
Structure
Molecular Formula
Status
Non-live
Molecular Weight
373.9 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
[(1S)-1-[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
InChI=1S/C19H21ClN4S/c1-14(23(2)3)18-21-22-19(25-13-15-7-5-4-6-8-15)24(18)17-11-9-16(20)10-12-17/h4-12,14H,13H2,1-3H3/p+1/t14-/m0/s1
JBSTZBMKMSBCGM-AWEZNQCLSA-O
C[C@@H](C1=NN=C(N1C2=CC=C(C=C2)Cl)SCC3=CC=CC=C3)[NH+](C)C
C19H22ClN4S+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
373.9 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
373.1253706 g/mol
Property Name
Monoisotopic Mass
Property Value
373.1253706 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
397
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