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Also known as: 85815-37-8, Rilmazafone hcl, 25t258x8bv, 450191-s, 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n,n-dimethyl-1,2,4-triazole-3-carboxamide;hydrochloride, Unii-25t258x8bv

Molecular Formula

C₂₁H₂₁Cl₃N₆O₃

Molecular Weight

511.8 g/mol

InChI Key

KHINGHZNENOVFD-UHFFFAOYSA-N

FDA UNII

25T258X8BV

1 2D Structure

Rilmazafone Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide;hydrochloride

2.1.2 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

2.1.3 InChI Key

KHINGHZNENOVFD-UHFFFAOYSA-N

2.1.4 Canonical 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

2.2 Other Identifiers

2.2.1 UNII

25T258X8BV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2-(2-chlorobenzoyl)-4-chlorophenyl)-5-glycylaminomethyl-3-dimethylaminocarbonyl-1h-1,2,4-triazole Hydrochloride

2. 450191-s

3. Rilmazafone

4. S 450191

5. S-450191

2.3.2 Depositor-Supplied Synonyms

1. 85815-37-8

2. Rilmazafone Hcl

3. 25t258x8bv

4. 450191-s

5. 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-n,n-dimethyl-1,2,4-triazole-3-carboxamide;hydrochloride

6. Unii-25t258x8bv

7. Ccris 1929

8. Rilmazafone Hydrochloride [jan]

9. Rilmazafonehydrochloride

10. 450191s

11. Schembl409409

12. Dtxsid80235095

13. Hy-u00228

14. Cs-7384

15. Rilmazafone Hydrochloride [mart.]

16. 1h-1,2,4-triazole-3-carboxamide, 5-(((aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-n,n-dimethyl-, Monohydrochloride, Dihydrate

17. Rilmazafone Hydrochloride [who-dd]

18. Rilmazafone Hydrochloride Anhydrous

19. Q27253998

20. 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-n,n-dimethyl-1h-1,2,4-triazole-3-carboxamide Hydrochloride

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁Cl₃N₆O₃
Molecular Weight	511.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	510.074072 g/mol
Monoisotopic Mass	510.074072 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	696
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	2