7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C10H12F3N5O — CID 166643247

IUPAC7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCCCCNc1cc(=O)n2c(C(F)(F)F)n[nH]c2n1
InChIInChI=1S/C10H12F3N5O/c1-2-3-4-14-6-5-7(19)18-8(10(11,12)13)16-17-9(18)15-6/h5,14H,2-4H2,1H3,(H,15,17)
InChIKeyXHLZCSWEVLPQNO-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.65
Rot. Bonds4

About 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 166643247) has the molecular formula C10H12F3N5O and a molecular weight of 275.23 g/mol. Its IUPAC name is 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID166643247
Molecular FormulaC10H12F3N5O
Molecular Weight275.23 g/mol
Exact Mass275.10
IUPAC Name7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCCCCNc1cc(=O)n2c(C(F)(F)F)n[nH]c2n1
InChIInChI=1S/C10H12F3N5O/c1-2-3-4-14-6-5-7(19)18-8(10(11,12)13)16-17-9(18)15-6/h5,14H,2-4H2,1H3,(H,15,17)
InChIKeyXHLZCSWEVLPQNO-UHFFFAOYSA-N
XLogP1.65
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.65
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 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 166643247) is 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is CCCCNc1cc(=O)n2c(C(F)(F)F)n[nH]c2n1.
What is the InChIKey of 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is XHLZCSWEVLPQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O/c1-2-3-4-14-6-5-7(19)18-8(10(11,12)13)16-17-9(18)15-6/h5,14H,2-4H2,1H3,(H,15,17).
What are the key properties of 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 275.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-3-(trifluoromethyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 166643247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).