8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

C17H18BrN6O3+ — CID 74770248

IUPAC8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCCN1c2nnc(-c3cc(Br)ccc3OC)n2C2=[N+](C)C(=O)N(C)C(=O)C21
InChIInChI=1S/C17H18BrN6O3/c1-5-23-12-14(21(2)17(26)22(3)15(12)25)24-13(19-20-16(23)24)10-8-9(18)6-7-11(10)27-4/h6-8,12H,5H2,1-4H3/q+1
InChIKeyGMJRFAUNZGKQIJ-UHFFFAOYSA-N
MW434.27 g/mol
LogP1.41
Rot. Bonds3

About 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (PubChem CID 74770248) has the molecular formula C17H18BrN6O3+ and a molecular weight of 434.27 g/mol. Its IUPAC name is 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.

Molecular Properties

Compound Name8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
PubChem CID74770248
Molecular FormulaC17H18BrN6O3+
Molecular Weight434.27 g/mol
Exact Mass433.06
IUPAC Name8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCCN1c2nnc(-c3cc(Br)ccc3OC)n2C2=[N+](C)C(=O)N(C)C(=O)C21
InChIInChI=1S/C17H18BrN6O3/c1-5-23-12-14(21(2)17(26)22(3)15(12)25)24-13(19-20-16(23)24)10-8-9(18)6-7-11(10)27-4/h6-8,12H,5H2,1-4H3/q+1
InChIKeyGMJRFAUNZGKQIJ-UHFFFAOYSA-N
XLogP1.41
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
2-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3,4-oxadiazole
CID 82184372
5-(5-bromo-2-methoxyphenyl)-3-ethylimidazol-4-amine
CID 62018290
5-(5-bromo-2-methoxyphenyl)-3-butylimidazol-4-amine
CID 62019600
5-(5-bromo-2-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 116861952
3-(5-bromo-2-methoxyphenyl)-1,5-dimethyl-1,2,4-triazole
CID 82489434
3-(5-bromo-2-methoxyphenyl)-6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 117058479
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722

Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The IUPAC name of 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (CID 74770248) is 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.
What is the SMILES notation for 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The canonical SMILES for 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is CCN1c2nnc(-c3cc(Br)ccc3OC)n2C2=[N+](C)C(=O)N(C)C(=O)C21.
What is the InChIKey of 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The InChIKey is GMJRFAUNZGKQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN6O3/c1-5-23-12-14(21(2)17(26)22(3)15(12)25)24-13(19-20-16(23)24)10-8-9(18)6-7-11(10)27-4/h6-8,12H,5H2,1-4H3/q+1.
What are the key properties of 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione has a molecular weight of 434.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-methoxyphenyl)-5-ethyl-1,3-dimethyl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is sourced from PubChem (CID 74770248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).