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CID 29075262

PubChem CID
29075262
Structure
CID 29075262_small.png
Molecular Formula
Status
Non-live
Molecular Weight
268.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29075262.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-cyclopentyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

2.1.2 InChI

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

2.1.3 InChIKey

BKAFUCDMTYQSRP-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)C1=NN=C(N1C2CCCC2)SCC(=O)[O-]

2.2 Molecular Formula

C12H18N3O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS