6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C11H11F3N6O — CID 135955132

IUPAC6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCn1c(=O)n2cnnc2c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8-18-15-5-20(8)10(19)21/h5H,2-4H2,1H3,(H,16,17)
InChIKeyYREJWLUSJIXNNN-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.59
Rot. Bonds3

About 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135955132) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135955132
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCn1c(=O)n2cnnc2c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8-18-15-5-20(8)10(19)21/h5H,2-4H2,1H3,(H,16,17)
InChIKeyYREJWLUSJIXNNN-UHFFFAOYSA-N
XLogP1.59
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,9-dihydro-3,9-dimethyl-6-propyl-
CID 3077745
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-9-methyl-6-propyl-
CID 3077754
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-3-methyl-6-propyl-
CID 135702818
6,9-Dipropyltetrazolo[5,1-f]purin-5-one
CID 10491646
6,7-Dipropyltetrazolo[5,1-f]purin-5-one
CID 10563356
6-propyl-9H-tetrazolo[5,1-f]purin-5-one
CID 135531470
9-pentyl-7-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061710
9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061711
9-pentyl-3-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600302
6-Pentyl-8-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one
CID 135846125
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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135955132) is 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCn1c(=O)n2cnnc2c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is YREJWLUSJIXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8-18-15-5-20(8)10(19)21/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 300.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135955132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).