2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one

C12H13BrF3N6O+ — CID 136592722

IUPAC2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
SMILESCc1nc2c3[nH]c(Br)[nH+]c3n(CCCCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C12H12BrF3N6O/c1-6-17-9-7-8(19-10(13)18-7)21(11(23)22(9)20-6)5-3-2-4-12(14,15)16/h2-5H2,1H3,(H,18,19)/p+1
InChIKeyNMRNNZIIWYCSQC-UHFFFAOYSA-O
MW394.18 g/mol
LogP1.99
Rot. Bonds4

About 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one

2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one (PubChem CID 136592722) has the molecular formula C12H13BrF3N6O+ and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one.

Molecular Properties

Compound Name2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
PubChem CID136592722
Molecular FormulaC12H13BrF3N6O+
Molecular Weight394.18 g/mol
Exact Mass393.03
IUPAC Name2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
SMILESCc1nc2c3[nH]c(Br)[nH+]c3n(CCCCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C12H12BrF3N6O/c1-6-17-9-7-8(19-10(13)18-7)21(11(23)22(9)20-6)5-3-2-4-12(14,15)16/h2-5H2,1H3,(H,18,19)/p+1
InChIKeyNMRNNZIIWYCSQC-UHFFFAOYSA-O
XLogP1.99
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The IUPAC name of 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one (CID 136592722) is 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one.
What is the SMILES notation for 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The canonical SMILES for 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one is Cc1nc2c3[nH]c(Br)[nH+]c3n(CCCCC(F)(F)F)c(=O)n2n1.
What is the InChIKey of 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The InChIKey is NMRNNZIIWYCSQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12BrF3N6O/c1-6-17-9-7-8(19-10(13)18-7)21(11(23)22(9)20-6)5-3-2-4-12(14,15)16/h2-5H2,1H3,(H,18,19)/p+1.
What are the key properties of 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one has a molecular weight of 394.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one is sourced from PubChem (CID 136592722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).