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CID 45009276

PubChem CID
45009276
Structure
CID 45009276_small.png
Molecular Formula
Status
Non-live
Molecular Weight
275.4 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45009276.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-benzyl-5-propan-2-ylsulfanyl-4-propyl-1,2,4-triazole

2.1.2 InChI

InChI=1S/C15H21N3S/c1-4-10-18-14(11-13-8-6-5-7-9-13)16-17-15(18)19-12(2)3/h5-9,12H,4,10-11H2,1-3H3

2.1.3 InChIKey

WOOLBSUUZJPPON-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C(=NN=C1SC(C)C)CC2=CC=CC=C2

2.2 Molecular Formula

C15H21N3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
275.14561886 g/mol
Property Name
Monoisotopic Mass
Property Value
275.14561886 g/mol
Property Name
Topological Polar Surface Area
Property Value
56 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
254
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