CID 45013149
PubChem CID
45013149
Structure
Molecular Formula
Status
Non-live
Molecular Weight
367.5 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
4-cyclohexyl-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
InChI=1S/C21H22FN3S/c22-19-14-8-7-11-17(19)15-26-21-24-23-20(16-9-3-1-4-10-16)25(21)18-12-5-2-6-13-18/h1,3-4,7-11,14,18H,2,5-6,12-13,15H2
QQIOCSZPXCFJBB-UHFFFAOYSA-N
C1CCC(CC1)N2C(=NN=C2SCC3=CC=CC=C3F)C4=CC=CC=C4
C21H22FN3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
367.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
367.15184705 g/mol
Property Name
Monoisotopic Mass
Property Value
367.15184705 g/mol
Property Name
Topological Polar Surface Area
Property Value
56 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
425
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
Old substance
CONTENTS