5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

C21H18ClFN6O2 — CID 74770173

IUPAC5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)C2C(N(C)C1=O)n1c(-c3c(F)cccc3Cl)nnc1N2Cc1ccccc1
InChIInChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-12-7-4-3-5-8-12)20-25-24-17(29(18)20)15-13(22)9-6-10-14(15)23/h3-10,16,18H,11H2,1-2H3
InChIKeyGLKDGESWDXOSAM-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.15
Rot. Bonds3

About 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770173) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770173
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)C2C(N(C)C1=O)n1c(-c3c(F)cccc3Cl)nnc1N2Cc1ccccc1
InChIInChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-12-7-4-3-5-8-12)20-25-24-17(29(18)20)15-13(22)9-6-10-14(15)23/h3-10,16,18H,11H2,1-2H3
InChIKeyGLKDGESWDXOSAM-UHFFFAOYSA-N
XLogP3.15
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770210
8-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770196
8-(4-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770195
5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74533100
5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74536786
1,3-dimethyl-8-(4-methylphenyl)-5-[(4-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770185
1,3-dimethyl-8-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770178
5-butyl-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770162
8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327162
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327152
7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770053

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770173) is 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CN1C(=O)C2C(N(C)C1=O)n1c(-c3c(F)cccc3Cl)nnc1N2Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is GLKDGESWDXOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-12-7-4-3-5-8-12)20-25-24-17(29(18)20)15-13(22)9-6-10-14(15)23/h3-10,16,18H,11H2,1-2H3.
What are the key properties of 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 440.87 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-(2-chloro-6-fluorophenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).