9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

C12H13F3N6O — CID 25061709

IUPAC9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9(22)21-6(2)18-19-11(20)21/h3-5H2,1-2H3,(H,16,17)
InChIKeyIRIPGCVBBMANSN-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.89
Rot. Bonds3

About 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25061709) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25061709
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9(22)21-6(2)18-19-11(20)21/h3-5H2,1-2H3,(H,16,17)
InChIKeyIRIPGCVBBMANSN-UHFFFAOYSA-N
XLogP1.89
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Dipropyl-8-(1H-tetrazol-5-yl)-3,7-dihydro-purine-2,6-dione; Hydrate
CID 136034793
1,3-dipropyl-8-(trifluoromethyl)-7H-purine-2,6-dione
CID 44322655
8-(difluoromethyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 57326936
2-cyclopentyl-4,6-dipropyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214384
7-Methylwye
CID 126082
1,3-diethyl-8-(trifluoromethyl)-7H-purine-2,6-dione
CID 327788
3-Butyl-7-ethyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 17431081
3-Butyl-7-methyl-8-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 17432276
3-butyl-1-methyl-8-(trifluoromethyl)-7H-purine-2,6-dione
CID 11493020
8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione
CID 11680805
7-bromo-9-pentyl-3-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25059140
7-bromo-9-pentyl-3-[1-(trifluoromethyl)cyclopropyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25059651

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25061709) is 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2c(C)nnc12.
What is the InChIKey of 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is IRIPGCVBBMANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9(22)21-6(2)18-19-11(20)21/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25061709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).