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

C17H19BrN6O2 — CID 74770032

IUPAC8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCCCN1c2nnc(-c3ccc(Br)cc3)n2C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H19BrN6O2/c1-3-4-9-23-12-14(25)19-17(26)22(2)15(12)24-13(20-21-16(23)24)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,25,26)
InChIKeyCWSCLTGQQUQJDV-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.38
Rot. Bonds4

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

8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770032) has the molecular formula C17H19BrN6O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

Compound Name8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
PubChem CID74770032
Molecular FormulaC17H19BrN6O2
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
SMILESCCCCN1c2nnc(-c3ccc(Br)cc3)n2C2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H19BrN6O2/c1-3-4-9-23-12-14(25)19-17(26)22(2)15(12)24-13(20-21-16(23)24)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,25,26)
InChIKeyCWSCLTGQQUQJDV-UHFFFAOYSA-N
XLogP2.38
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.38
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-[(2,5-dimethylphenyl)methyl]-1-methyl-8-(4-methylphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770085
5-butyl-1,3-dimethyl-8-phenyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770162
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-(4-ethoxyphenyl)-1-methyl-5-propan-2-yl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 75264303
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
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
5-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770093
1-methyl-5-[(2-methylphenyl)methyl]-8-(4-phenylmethoxyphenyl)-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74525887
7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328465
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 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The IUPAC name of 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770032) is 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.
What is the SMILES notation for 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The canonical SMILES for 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is CCCCN1c2nnc(-c3ccc(Br)cc3)n2C2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
The InChIKey is CWSCLTGQQUQJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2/c1-3-4-9-23-12-14(25)19-17(26)22(2)15(12)24-13(20-21-16(23)24)10-5-7-11(18)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3,(H,19,25,26).
What are the key properties of 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?
8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 419.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-5-butyl-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).