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CID 45015796

PubChem CID
45015796
Structure
CID 45015796_small.png
Molecular Formula
Status
Non-live
Molecular Weight
415.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45015796.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-[[5-(3-propan-2-yloxyphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

2.1.2 InChI

InChI=1S/C21H25N3O4S/c1-5-11-24-19(15-7-6-8-16(12-15)27-14(2)3)22-23-21(24)29-13-17-9-10-18(28-17)20(25)26-4/h6-10,12,14H,5,11,13H2,1-4H3

2.1.3 InChIKey

VDFFPRYXYYPNHQ-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C(=NN=C1SCC2=CC=C(O2)C(=O)OC)C3=CC(=CC=C3)OC(C)C

2.2 Molecular Formula

C21H25N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.5 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
10
Property Name
Exact Mass
Property Value
415.15657746 g/mol
Property Name
Monoisotopic Mass
Property Value
415.15657746 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
524
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