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

C21H18ClFN6O2 — CID 74770210

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)C2C(N(C)C1=O)n1c(-c3ccccc3)nnc1N2Cc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-13-14(22)9-6-10-15(13)23)20-25-24-17(29(18)20)12-7-4-3-5-8-12/h3-10,16,18H,11H2,1-2H3
InChIKeyVZTKRNOFXQRIFY-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.15
Rot. Bonds3

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

5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770210) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770210
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCN1C(=O)C2C(N(C)C1=O)n1c(-c3ccccc3)nnc1N2Cc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-13-14(22)9-6-10-15(13)23)20-25-24-17(29(18)20)12-7-4-3-5-8-12/h3-10,16,18H,11H2,1-2H3
InChIKeyVZTKRNOFXQRIFY-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-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-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770196
5-butyl-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770162
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
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-(4-ethoxyphenyl)-1,3-dimethyl-5-[(3-methylphenyl)methyl]-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 73327162
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
CID 19615601
5-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770118
2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-4,5-dimethyl-1,3-thiazole
CID 124506967
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 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) is 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CN1C(=O)C2C(N(C)C1=O)n1c(-c3ccccc3)nnc1N2Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is VZTKRNOFXQRIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-26-18-16(19(30)27(2)21(26)31)28(11-13-14(22)9-6-10-15(13)23)20-25-24-17(29(18)20)12-7-4-3-5-8-12/h3-10,16,18H,11H2,1-2H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-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-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).