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

C24H26N6O3 — CID 73327162

IUPAC8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H26N6O3/c1-5-33-18-11-9-17(10-12-18)20-25-26-23-29(14-16-8-6-7-15(2)13-16)19-21(30(20)23)27(3)24(32)28(4)22(19)31/h6-13,19,21H,5,14H2,1-4H3
InChIKeyYOMHUDZTXOSDPD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.06
Rot. Bonds5

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

8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 73327162) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID73327162
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H26N6O3/c1-5-33-18-11-9-17(10-12-18)20-25-26-23-29(14-16-8-6-7-15(2)13-16)19-21(30(20)23)27(3)24(32)28(4)22(19)31/h6-13,19,21H,5,14H2,1-4H3
InChIKeyYOMHUDZTXOSDPD-UHFFFAOYSA-N
XLogP3.06
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-ethoxyphenyl)-1-methyl-5-propan-2-yl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 75264303
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
5-[(2,5-dimethylphenyl)methyl]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770085
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 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) is 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CCOc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2cccc(C)c2)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is YOMHUDZTXOSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-5-33-18-11-9-17(10-12-18)20-25-26-23-29(14-16-8-6-7-15(2)13-16)19-21(30(20)23)27(3)24(32)28(4)22(19)31/h6-13,19,21H,5,14H2,1-4H3.
What are the key properties of 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 446.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 73327162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).