5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine

C17H15F3N6 — CID 135418454

IUPAC5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
InChIKeyIOICVMMVGWPRCC-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.03
Rot. Bonds4

About 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135418454) has the molecular formula C17H15F3N6 and a molecular weight of 360.34 g/mol. Its IUPAC name is 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135418454
Molecular FormulaC17H15F3N6
Molecular Weight360.34 g/mol
Exact Mass360.13
IUPAC Name5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22)
InChIKeyIOICVMMVGWPRCC-UHFFFAOYSA-N
XLogP4.03
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine (CID 135418454) is 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(C(F)(F)F)cc3)nn12.
What is the InChIKey of 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is IOICVMMVGWPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6/c1-2-3-4-12-23-15-13(21-9-22-15)16-24-14(25-26(12)16)10-5-7-11(8-6-10)17(18,19)20/h5-9H,2-4H2,1H3,(H,21,22).
What are the key properties of 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 360.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135418454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).