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CID 45014103

PubChem CID
45014103
Structure
CID 45014103_small.png
Molecular Formula
Status
Non-live
Molecular Weight
306.39 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014103.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-methyl-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C14H18N4O2S/c1-9(2)20-11-6-4-5-10(7-11)13-16-17-14(18(13)3)21-8-12(15)19/h4-7,9H,8H2,1-3H3,(H2,15,19)

2.1.3 InChIKey

ZTQDESXYOYMYBJ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)OC1=CC=CC(=C1)C2=NN=C(N2C)SCC(=O)N

2.2 Molecular Formula

C14H18N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.39 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
306.11504700 g/mol
Property Name
Monoisotopic Mass
Property Value
306.11504700 g/mol
Property Name
Topological Polar Surface Area
Property Value
108 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
356
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