1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-[3-(2-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]butanamide

2.1.2 InChI

InChI=1S/C17H22N4O3/c1-4-8-14(22)18-11(3)15-17(23)19-16(21-20-15)12-9-6-7-10-13(12)24-5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,22)(H,19,21,23)

2.1.3 InChI Key

PSQIKSBMRFTURW-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 927690-90-2

2. Schembl8608331

2.3 Create Date

2019-01-18

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂N₄O₃
Molecular Weight	330.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	92.2
Heavy Atom Count	24
Formal Charge	0
Complexity	530
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 927690-90-2