4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one

C12H13F3N6O — CID 135984692

IUPAC4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]cnc21
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-10(12(13,14)15)19-21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17)
InChIKeyXWPDRICSFPHKEL-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.98
Rot. Bonds4

About 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one

4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135984692) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135984692
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]cnc21
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-10(12(13,14)15)19-21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17)
InChIKeyXWPDRICSFPHKEL-UHFFFAOYSA-N
XLogP1.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-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-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

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135984692) is 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is CCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]cnc21.
What is the InChIKey of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is XWPDRICSFPHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-10(12(13,14)15)19-21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135984692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).