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Rilmazafone Hydrochloride

CAT: 0572-TRC-R509715-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R509715-0.5MGSize:0.5 mg
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CAS Number
85815-37-8
Synonyms
5-[[(Aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide Monohydrochloride; 450191S
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Cl.CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl
Molecular Formula
C21H20Cl2N6O3 . HCl
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CAS Number85815-37-8
PubChem CID9958041
IUPAC Name5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;hydrochloride
Molecular FormulaC21H21Cl3N6O3
Molecular Weight511.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity696
SMILES
CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl.Cl
InChI
InChI=1S/C21H20Cl2N6O3.ClH/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23;/h3-9H,10-11,24H2,1-2H3,(H,25,30);1H
InChIKey
KHINGHZNENOVFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CAS: 85815-37-8
CID: 9958041
Formula: C21H21Cl3N6O3
MW: 511.8
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight511.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass510.074072
Monoisotopic Mass510.074072
Topological Polar Surface Area123 Ų
Heavy Atom Count33
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes