5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

C21H19FN6O3 — CID 74770093

IUPAC5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCOc1ccc(-c2nnc3n2C2C(C(=O)NC(=O)N2C)N3Cc2ccccc2F)cc1
InChIInChI=1S/C21H19FN6O3/c1-26-19-16(18(29)23-21(26)30)27(11-13-5-3-4-6-15(13)22)20-25-24-17(28(19)20)12-7-9-14(31-2)10-8-12/h3-10,16,19H,11H2,1-2H3,(H,23,29,30)
InChIKeyLFZOSWGVRXVSDP-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.16
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770093) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770093
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCOc1ccc(-c2nnc3n2C2C(C(=O)NC(=O)N2C)N3Cc2ccccc2F)cc1
InChIInChI=1S/C21H19FN6O3/c1-26-19-16(18(29)23-21(26)30)27(11-13-5-3-4-6-15(13)22)20-25-24-17(28(19)20)12-7-9-14(31-2)10-8-12/h3-10,16,19H,11H2,1-2H3,(H,23,29,30)
InChIKeyLFZOSWGVRXVSDP-UHFFFAOYSA-N
XLogP2.16
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-fluorophenyl)methyl]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770094
5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770053
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)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770195
8-(4-ethoxyphenyl)-1-methyl-5-propan-2-yl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 75264303
8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770032
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
7-[(2-fluorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)-4,5-dihydropurine-2,6-dione
CID 73338175
8-(5-bromo-2-methoxyphenyl)-1-methyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770236
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770093) is 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is COc1ccc(-c2nnc3n2C2C(C(=O)NC(=O)N2C)N3Cc2ccccc2F)cc1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is LFZOSWGVRXVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-26-19-16(18(29)23-21(26)30)27(11-13-5-3-4-6-15(13)22)20-25-24-17(28(19)20)12-7-9-14(31-2)10-8-12/h3-10,16,19H,11H2,1-2H3,(H,23,29,30).
What are the key properties of 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 422.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).