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

C20H16ClFN6O2 — CID 74770108

IUPAC5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)NC(=O)C2C1n1c(-c3ccc(F)cc3)nnc1N2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFN6O2/c1-26-18-15(17(29)23-20(26)30)27(10-11-2-6-13(21)7-3-11)19-25-24-16(28(18)19)12-4-8-14(22)9-5-12/h2-9,15,18H,10H2,1H3,(H,23,29,30)
InChIKeyLBNYCYOXOQVXIV-UHFFFAOYSA-N
MW426.84 g/mol
LogP2.81
Rot. Bonds3

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

5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770108) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770108
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)NC(=O)C2C1n1c(-c3ccc(F)cc3)nnc1N2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16ClFN6O2/c1-26-18-15(17(29)23-20(26)30)27(10-11-2-6-13(21)7-3-11)19-25-24-16(28(18)19)12-4-8-14(22)9-5-12/h2-9,15,18H,10H2,1H3,(H,23,29,30)
InChIKeyLBNYCYOXOQVXIV-UHFFFAOYSA-N
XLogP2.81
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770118
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
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
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
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
8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770032
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
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327152
5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74536786

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770108) is 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CN1C(=O)NC(=O)C2C1n1c(-c3ccc(F)cc3)nnc1N2Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is LBNYCYOXOQVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c1-26-18-15(17(29)23-20(26)30)27(10-11-2-6-13(21)7-3-11)19-25-24-16(28(18)19)12-4-8-14(22)9-5-12/h2-9,15,18H,10H2,1H3,(H,23,29,30).
What are the key properties of 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 426.84 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).