Diethyl (((3-(4,7-dihydro-7-oxo-1H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)-4-propoxyphenyl)amino)methylene)malonate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H24N6O6
Molecular Weight	456.4519
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Diethyl (((3-(4,7-dihydro-7-oxo-1H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)-4-propoxyphenyl)amino)methylene)malonate

SMILES

CCCOC1=CC=C(NC=C(C(=O)OCC)C(=O)OCC)C=C1C2=NC(=O)C3=C(N2)N=NN3

InChI

InChIKey=ITGFXWLYTIYANG-UHFFFAOYSA-N

InChI=1S/C21H24N6O6/c1-4-9-33-15-8-7-12(22-11-14(20(29)31-5-2)21(30)32-6-3)10-13(15)17-23-18-16(19(28)24-17)25-27-26-18/h7-8,10-11,22H,4-6,9H2,1-3H3,(H2,23,24,25,26,27,28)

HIDE SMILES / InChI

Molecular Formula	C21H24N6O6
Molecular Weight	456.4519
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical
Record UNII	H48692WH7U
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

Propanedioic acid, 2-[[[3-(6,7-dihydro-7-oxo-3H-1,2,3-triazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]amino]methylene]-, 1,3-diethyl ester

Preferred Name

English

Diethyl (((3-(4,7-dihydro-7-oxo-1H-1,2,3-triazolo(4,5-d)pyrimidin-5-yl)-4-propoxyphenyl)amino)methylene)malonate

Systematic Name

English

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Code System

Code

Type

Description

EPA CompTox

DTXSID70217183

PRIMARY

FDA UNII

H48692WH7U

PRIMARY

PUBCHEM

6455404

ALTERNATIVE

CAS

66975-54-0

PRIMARY

ECHA (EC/EINECS)

266-530-1

PRIMARY

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