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

C9H9F3N4O — CID 59017632

IUPAC6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1c(C(F)(F)F)nc2nc[nH]n2c1=O
InChIInChI=1S/C9H9F3N4O/c1-2-3-5-6(9(10,11)12)15-8-13-4-14-16(8)7(5)17/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyKWTHOQIIPWIGEL-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.39
Rot. Bonds2

About 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 59017632) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID59017632
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1c(C(F)(F)F)nc2nc[nH]n2c1=O
InChIInChI=1S/C9H9F3N4O/c1-2-3-5-6(9(10,11)12)15-8-13-4-14-16(8)7(5)17/h4H,2-3H2,1H3,(H,13,14,15)
InChIKeyKWTHOQIIPWIGEL-UHFFFAOYSA-N
XLogP1.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 59017632) is 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1c(C(F)(F)F)nc2nc[nH]n2c1=O.
What is the InChIKey of 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KWTHOQIIPWIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-2-3-5-6(9(10,11)12)15-8-13-4-14-16(8)7(5)17/h4H,2-3H2,1H3,(H,13,14,15).
What are the key properties of 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 246.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 59017632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).