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

C19H23ClN6O2 — CID 73327152

IUPAC8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCC(C)CCN1c2nnc(-c3ccc(Cl)cc3)n2C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H23ClN6O2/c1-11(2)9-10-25-14-16(23(3)19(28)24(4)17(14)27)26-15(21-22-18(25)26)12-5-7-13(20)8-6-12/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyJAZCGEQSPXCXDU-UHFFFAOYSA-N
MW402.89 g/mol
LogP2.86
Rot. Bonds4

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

8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 73327152) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID73327152
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCC(C)CCN1c2nnc(-c3ccc(Cl)cc3)n2C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H23ClN6O2/c1-11(2)9-10-25-14-16(23(3)19(28)24(4)17(14)27)26-15(21-22-18(25)26)12-5-7-13(20)8-6-12/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyJAZCGEQSPXCXDU-UHFFFAOYSA-N
XLogP2.86
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770108
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-(4-chlorophenyl)-1,3-dimethyl-5-(2-methylpropyl)-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
CID 74770168

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 73327152) is 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CC(C)CCN1c2nnc(-c3ccc(Cl)cc3)n2C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is JAZCGEQSPXCXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-11(2)9-10-25-14-16(23(3)19(28)24(4)17(14)27)26-15(21-22-18(25)26)12-5-7-13(20)8-6-12/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 402.89 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-1,3-dimethyl-5-(3-methylbutyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 73327152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).