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

C10H8BrF3N6O — CID 135955172

IUPAC2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C10H8BrF3N6O/c1-4-15-7-5-6(17-8(11)16-5)19(3-2-10(12,13)14)9(21)20(7)18-4/h2-3H2,1H3,(H,16,17)
InChIKeyNINUXHPLTMZRHS-UHFFFAOYSA-N
MW365.11 g/mol
LogP1.79
Rot. Bonds2

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

2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955172) has the molecular formula C10H8BrF3N6O and a molecular weight of 365.11 g/mol. Its IUPAC name is 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955172
Molecular FormulaC10H8BrF3N6O
Molecular Weight365.11 g/mol
Exact Mass363.99
IUPAC Name2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C10H8BrF3N6O/c1-4-15-7-5-6(17-8(11)16-5)19(3-2-10(12,13)14)9(21)20(7)18-4/h2-3H2,1H3,(H,16,17)
InChIKeyNINUXHPLTMZRHS-UHFFFAOYSA-N
XLogP1.79
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-3-methyl-6-propyl-
CID 135702818
6-propyl-9H-tetrazolo[5,1-f]purin-5-one
CID 135531470
7-bromo-3-methyl-9-(5,5,5-trifluoropentyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600175
7-bromo-3-methyl-9-(4,4,4-trifluorobutyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600261
7-bromo-9-(4-fluorobutyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600311
6-Pentyl-8-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one
CID 135846125
6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955132
6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955133
2-bromo-4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955146
8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955147
2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955169
2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955170

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955172) is 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is Cc1nc2c3[nH]c(Br)nc3n(CCC(F)(F)F)c(=O)n2n1.
What is the InChIKey of 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is NINUXHPLTMZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N6O/c1-4-15-7-5-6(17-8(11)16-5)19(3-2-10(12,13)14)9(21)20(7)18-4/h2-3H2,1H3,(H,16,17).
What are the key properties of 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 365.11 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).