5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H14F3N5O — CID 115520688

IUPAC5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14F3N5O/c1-7-16-8(6-9-17-18-10(20)19(7)9)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,18,20)
InChIKeyGXXALKITHMNQSO-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.87
Rot. Bonds5

About 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 115520688) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID115520688
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCCCCC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14F3N5O/c1-7-16-8(6-9-17-18-10(20)19(7)9)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,18,20)
InChIKeyGXXALKITHMNQSO-UHFFFAOYSA-N
XLogP1.87
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 115520688) is 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCCCCC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GXXALKITHMNQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-7-16-8(6-9-17-18-10(20)19(7)9)15-5-3-2-4-11(12,13)14/h6,15H,2-5H2,1H3,(H,18,20).
What are the key properties of 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 289.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 115520688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).