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

C22H21ClN6O2 — CID 74533100

IUPAC5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN6O2/c1-13-8-10-14(11-9-13)18-24-25-21-28(12-15-6-4-5-7-16(15)23)17-19(29(18)21)26(2)22(31)27(3)20(17)30/h4-11,17,19H,12H2,1-3H3
InChIKeyFLPGSWAVZKQIFY-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.32
Rot. Bonds3

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

5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74533100) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74533100
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClN6O2/c1-13-8-10-14(11-9-13)18-24-25-21-28(12-15-6-4-5-7-16(15)23)17-19(29(18)21)26(2)22(31)27(3)20(17)30/h4-11,17,19H,12H2,1-3H3
InChIKeyFLPGSWAVZKQIFY-UHFFFAOYSA-N
XLogP3.32
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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)-5-[(2-fluorophenyl)methyl]-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770195
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-(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-[(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
5-benzyl-8-(4-ethoxyphenyl)-1,3-dimethyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74536786
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
5-butyl-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770162
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]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770094
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-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 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) is 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is Cc1ccc(-c2nnc3n2C2C(C(=O)N(C)C(=O)N2C)N3Cc2ccccc2Cl)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is FLPGSWAVZKQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-13-8-10-14(11-9-13)18-24-25-21-28(12-15-6-4-5-7-16(15)23)17-19(29(18)21)26(2)22(31)27(3)20(17)30/h4-11,17,19H,12H2,1-3H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 436.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).