CID 39065869
PubChem CID
39065869
Structure
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
methyl 5-[(1S)-1-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
InChI=1S/C24H23N3O4S/c1-15-9-11-17(12-10-15)27-22(18-7-5-6-8-20(18)29-3)25-26-24(27)32-16(2)19-13-14-21(31-19)23(28)30-4/h5-14,16H,1-4H3/t16-/m0/s1
NSYQMAVMGPAUKP-INIZCTEOSA-N
CC1=CC=C(C=C1)N2C(=NN=C2S[C@@H](C)C3=CC=C(O3)C(=O)OC)C4=CC=CC=C4OC
C24H23N3O4S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
449.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
449.14092740 g/mol
Property Name
Monoisotopic Mass
Property Value
449.14092740 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
618
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
Old substance
Old substance
CONTENTS