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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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ANALYTICAL

1 Analytical Methods

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1 Analytical Methods

Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₈H₁₅N₅O

Molecular Weight

197.24 g/mol

InChI Key

NFMIMWNQWAWNDW-UHFFFAOYSA-N

1 2D Structure

Hydroxyatrazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one

2.1.2 InChI

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

2.1.3 InChI Key

NFMIMWNQWAWNDW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNC1=NC(=O)N=C(N1)NC(C)C

2.1.5 Isomeric SMILES

CCNC1=NC(=O)N=C(N1)NC(C)C

2.2 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅N₅O
Molecular Weight	197.24 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	197.12766012 g/mol
Monoisotopic Mass	197.12766012 g/mol
Topological Polar Surface Area	77.9 A^2
Heavy Atom Count	14
Formal Charge	0
Complexity	282
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Hydroxyatrazine

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