CID 29075262
PubChem CID
29075262
Structure
Molecular Formula
Status
Non-live
Molecular Weight
268.36 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
2-[(4-cyclopentyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
InChI=1S/C12H19N3O2S/c1-8(2)11-13-14-12(18-7-10(16)17)15(11)9-5-3-4-6-9/h8-9H,3-7H2,1-2H3,(H,16,17)/p-1
BKAFUCDMTYQSRP-UHFFFAOYSA-M
CC(C)C1=NN=C(N1C2CCCC2)SCC(=O)[O-]
C12H18N3O2S-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
268.36 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
268.11197300 g/mol
Property Name
Monoisotopic Mass
Property Value
268.11197300 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.1 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
290
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
CONTENTS