1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H19F3N4O — CID 167462314

IUPAC1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1ccc(C(F)(F)F)cc1.Cc1c(C)n2c(C)nnc2[nH]c1=O
InChIInChI=1S/C9H9F3.C8H10N4O/c1-2-7-3-5-8(6-4-7)9(10,11)12;1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h3-6H,2H2,1H3;1-3H3,(H,9,11,13)
InChIKeyGVXWSPXRYPSOGX-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.61
Rot. Bonds1

About 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462314) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462314
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCc1ccc(C(F)(F)F)cc1.Cc1c(C)n2c(C)nnc2[nH]c1=O
InChIInChI=1S/C9H9F3.C8H10N4O/c1-2-7-3-5-8(6-4-7)9(10,11)12;1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h3-6H,2H2,1H3;1-3H3,(H,9,11,13)
InChIKeyGVXWSPXRYPSOGX-UHFFFAOYSA-N
XLogP3.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462314) is 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCc1ccc(C(F)(F)F)cc1.Cc1c(C)n2c(C)nnc2[nH]c1=O.
What is the InChIKey of 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is GVXWSPXRYPSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C8H10N4O/c1-2-7-3-5-8(6-4-7)9(10,11)12;1-4-5(2)12-6(3)10-11-8(12)9-7(4)13/h3-6H,2H2,1H3;1-3H3,(H,9,11,13).
What are the key properties of 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 352.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trifluoromethyl)benzene;3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).