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N-Methyl Metribuzin

CAT: 1596-AR-M01707-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M01707-01Size:10 Units
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CAS Number
56742-45-1
Synonyms
6- (tert-butyl) -4- (methylamino) -3- (methylthio) -1,2,4-triazin-5 (4H) -one;6- (1,1-Dimethylethyl) -4- (methylamino) -3- (methylthio) -1,2,4-triazin-5 (4H) -one; 6-tert-Butyl-4- (methylamino) -3- (methylthio) -1,2,4-triazin-5 (4H) -one; Metribuzin Methylamine; N-Methyl Metribuzin
Molecular Formula
C9H16N4OS
Molecular Weight
228.31
API Name
Metribuzin

Chemical Information

N-Methyl Metribuzin
CAS Number56742-45-1
PubChem CID13375851
IUPAC Name6-tert-butyl-4-(methylamino)-3-methylsulfanyl-1,2,4-triazin-5-one
Molecular FormulaC9H16N4OS
Molecular Weight228.32
XLogP2.2
Topological Polar Surface Area82.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity329
SMILES
CC(C)(C)C1=NN=C(N(C1=O)NC)SC
InChI
InChI=1S/C9H16N4OS/c1-9(2,3)6-7(14)13(10-4)8(15-5)12-11-6/h10H,1-5H3
InChIKey
JBFWXRSTOLHNFZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Methyl Metribuzin
CAS: 56742-45-1
CID: 13375851
Formula: C9H16N4OS
MW: 228.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.32
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass228.10448232
Monoisotopic Mass228.10448232
Topological Polar Surface Area82.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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