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Rilmazafone

C21H20Cl2N6O3 — CID 5069

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H20Cl2N6O3/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)
InChIKeyKYHFRCPLIGODFH-UHFFFAOYSA-N
MW475.34 g/mol
LogP2.08
Rot. Bonds7

About Rilmazafone

Rilmazafone (PubChem CID 5069) has the molecular formula C21H20Cl2N6O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameRilmazafone
PubChem CID5069
Molecular FormulaC21H20Cl2N6O3
Molecular Weight475.34 g/mol
Exact Mass474.10
IUPAC Name5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
SMILESCN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H20Cl2N6O3/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)
InChIKeyKYHFRCPLIGODFH-UHFFFAOYSA-N
XLogP2.08
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940
(5-Chloro-2-(3-methyl-5-((methylamino)methyl)-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 3082478
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879
2-Amino-N-((4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl)methyl)acetamide
CID 15567880
[5-Chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
CID 21496145
{5-chloro-2-[3-methyl-5-(1-pyrrolidinylmethyl)-4H-1,2,4-triazol-4-yl]phenyl}(phenyl)methanone
CID 21496148
[5-Chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 90679842

Frequently Asked Questions

What is the IUPAC name of Rilmazafone?
The IUPAC name of Rilmazafone (CID 5069) is 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for Rilmazafone?
The canonical SMILES for Rilmazafone is CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1.
What is the InChIKey of Rilmazafone?
The InChIKey is KYHFRCPLIGODFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3/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).
What are the key properties of Rilmazafone?
Rilmazafone has a molecular weight of 475.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Rilmazafone is sourced from PubChem (CID 5069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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