4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one

C12H14F3N6O+ — CID 136598473

IUPAC4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
SMILESCCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]c[nH+]c21
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)/p+1
InChIKeyXWPDRICSFPHKEL-UHFFFAOYSA-O
MW315.28 g/mol
LogP1.40
Rot. Bonds4

About 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one

4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one (PubChem CID 136598473) has the molecular formula C12H14F3N6O+ and a molecular weight of 315.28 g/mol. Its IUPAC name is 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one.

Molecular Properties

Compound Name4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
PubChem CID136598473
Molecular FormulaC12H14F3N6O+
Molecular Weight315.28 g/mol
Exact Mass315.12
IUPAC Name4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
SMILESCCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]c[nH+]c21
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)/p+1
InChIKeyXWPDRICSFPHKEL-UHFFFAOYSA-O
XLogP1.40
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The IUPAC name of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one (CID 136598473) is 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one.
What is the SMILES notation for 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The canonical SMILES for 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one is CCCCCn1c(=O)n2nc(C(F)(F)F)nc2c2[nH]c[nH+]c21.
What is the InChIKey of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
The InChIKey is XWPDRICSFPHKEL-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one?
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one has a molecular weight of 315.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-3-ium-5-one is sourced from PubChem (CID 136598473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).