CID 44913767
PubChem CID
44913767
Structure
Molecular Formula
Status
Non-live
Molecular Weight
507.1 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
N-[[4-(2-chlorophenyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
InChI=1S/C28H31ClN4OS/c1-18(22-7-3-2-4-8-22)35-27-32-31-25(33(27)24-10-6-5-9-23(24)29)17-30-26(34)28-14-19-11-20(15-28)13-21(12-19)16-28/h2-10,18-21H,11-17H2,1H3,(H,30,34)
HNYSZBRYWBRYIR-UHFFFAOYSA-N
CC(C1=CC=CC=C1)SC2=NN=C(N2C3=CC=CC=C3Cl)CNC(=O)C45CC6CC(C4)CC(C6)C5
C28H31ClN4OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
507.1 g/mol
Property Name
XLogP3-AA
Property Value
6.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
506.1907105 g/mol
Property Name
Monoisotopic Mass
Property Value
506.1907105 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
720
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
1
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