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Amicarbazone Impurity 1

CAT: 1596-AR-A01889-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A01889-02Size:25 Units
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CAS Number
889062-05-9
Synonyms
N- (tert-butyl) -3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide; N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide; Desamino amicarbazone; N-tert-butyl-3-oxo-5-propan-2-yl-1H-1,2,4-triazole-2-carboxamide;3-Isopropyl-5-oxo-4,5-dihydro-[1,2,4]triazole-1-carboxylic acid tert-butylamide; N-tert-butyl-3-oxidanylidene-5-propan-2-yl-1H-1,2,4-triazole-2-carboxamide; N-tert-Butyl-4,5-dihydro-3-isopropyl-5-oxo-1H-1,2,4-triazole-1-carboxamide
Molecular Formula
C10H18N4O2
Molecular Weight
226.28
API Name
Amicarbazone

Chemical Information

N-(1,1-Dimethylethyl)-2,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide
CAS Number889062-05-9
PubChem CID135742572
IUPAC NameN-tert-butyl-5-oxo-3-propan-2-yl-4H-1,2,4-triazole-1-carboxamide
Molecular FormulaC10H18N4O2
Molecular Weight226.28
XLogP1.6
Topological Polar Surface Area73.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity341
SMILES
CC(C)C1=NN(C(=O)N1)C(=O)NC(C)(C)C
InChI
InChI=1S/C10H18N4O2/c1-6(2)7-11-8(15)14(13-7)9(16)12-10(3,4)5/h6H,1-5H3,(H,12,16)(H,11,13,15)
InChIKey
ROZCMVNPWNQNEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1,1-Dimethylethyl)-2,5-dihydro-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide
CAS: 889062-05-9
CID: 135742572
Formula: C10H18N4O2
MW: 226.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.28
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass226.14297583
Monoisotopic Mass226.14297583
Topological Polar Surface Area73.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity341
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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