5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H16F4N4O — CID 53390256

IUPAC5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C3CCC3)c(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2[nH]1
InChIInChI=1S/C18H16F4N4O/c1-9-23-17-24-15(11-3-2-4-11)12(16(27)26(17)25-9)7-10-5-6-14(19)13(8-10)18(20,21)22/h5-6,8,11H,2-4,7H2,1H3,(H,23,24,25)
InChIKeyBHVDIAPFNHHQGE-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.74
Rot. Bonds3

About 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53390256) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53390256
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C3CCC3)c(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2[nH]1
InChIInChI=1S/C18H16F4N4O/c1-9-23-17-24-15(11-3-2-4-11)12(16(27)26(17)25-9)7-10-5-6-14(19)13(8-10)18(20,21)22/h5-6,8,11H,2-4,7H2,1H3,(H,23,24,25)
InChIKeyBHVDIAPFNHHQGE-UHFFFAOYSA-N
XLogP3.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53390256) is 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C3CCC3)c(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)n2[nH]1.
What is the InChIKey of 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BHVDIAPFNHHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O/c1-9-23-17-24-15(11-3-2-4-11)12(16(27)26(17)25-9)7-10-5-6-14(19)13(8-10)18(20,21)22/h5-6,8,11H,2-4,7H2,1H3,(H,23,24,25).
What are the key properties of 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53390256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).