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CID 19192631

PubChem CID
19192631
Structure
CID 19192631_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
380.5 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19192631.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,6-dimethyl-9-(4-pentoxyphenyl)-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2.1.2 InChI

InChI=1S/C22H28N4O2/c1-4-5-6-11-28-16-9-7-15(8-10-16)20-19-17(12-22(2,3)13-18(19)27)25-21-23-14-24-26(20)21/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,23,24,25)

2.1.3 InChIKey

TYYAKCUXTDBQHQ-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCOC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)N=C4N2NC=N4

2.2 Molecular Formula

C22H28N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
380.5 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
380.22122615 g/mol
Property Name
Monoisotopic Mass
Property Value
380.22122615 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
701
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
1
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