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

C23H24N6O3 — CID 74536786

IUPAC5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H24N6O3/c1-4-32-17-12-10-16(11-13-17)19-24-25-22-28(14-15-8-6-5-7-9-15)18-20(29(19)22)26(2)23(31)27(3)21(18)30/h5-13,18,20H,4,14H2,1-3H3
InChIKeyLIXKERKHKGZWAF-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.76
Rot. Bonds5

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

5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74536786) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74536786
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2)cc1
InChIInChI=1S/C23H24N6O3/c1-4-32-17-12-10-16(11-13-17)19-24-25-22-28(14-15-8-6-5-7-9-15)18-20(29(19)22)26(2)23(31)27(3)21(18)30/h5-13,18,20H,4,14H2,1-3H3
InChIKeyLIXKERKHKGZWAF-UHFFFAOYSA-N
XLogP2.76
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770053
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
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
1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74525887
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327152
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-ethoxyphenyl)-1-methyl-5-propan-2-yl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 75264303
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74536786) is 5-benzyl-8-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is LIXKERKHKGZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-4-32-17-12-10-16(11-13-17)19-24-25-22-28(14-15-8-6-5-7-9-15)18-20(29(19)22)26(2)23(31)27(3)21(18)30/h5-13,18,20H,4,14H2,1-3H3.
What are the key properties of 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 432.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74536786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).