CID 45009385
PubChem CID
45009385
Structure
Molecular Formula
Status
Non-live
Molecular Weight
505.7 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide
InChI=1S/C27H31N5OS2/c1-7-22-17(2)34-25(28-22)29-24(33)18(3)35-26-31-30-23(32(26)21-11-9-8-10-12-21)19-13-15-20(16-14-19)27(4,5)6/h8-16,18H,7H2,1-6H3,(H,28,29,33)
CFGCGSVECOCRJO-UHFFFAOYSA-N
CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C)C
C27H31N5OS2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
505.7 g/mol
Property Name
XLogP3-AA
Property Value
7.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
505.19700298 g/mol
Property Name
Monoisotopic Mass
Property Value
505.19700298 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
690
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