2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H17F3N4O2 — CID 162563840

IUPAC2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COCC2=CC=CCC2C(F)(F)F)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-9-5-4-8-14(16)11-29-12-15-10-17(28)27-19(24-15)25-18(26-27)13-6-2-1-3-7-13/h1-8,10,16H,9,11-12H2,(H,24,25,26)
InChIKeyJUQHFGYOQJXBFO-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.67
Rot. Bonds5

About 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 162563840) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID162563840
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COCC2=CC=CCC2C(F)(F)F)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C20H17F3N4O2/c21-20(22,23)16-9-5-4-8-14(16)11-29-12-15-10-17(28)27-19(24-15)25-18(26-27)13-6-2-1-3-7-13/h1-8,10,16H,9,11-12H2,(H,24,25,26)
InChIKeyJUQHFGYOQJXBFO-UHFFFAOYSA-N
XLogP3.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 162563840) is 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COCC2=CC=CCC2C(F)(F)F)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JUQHFGYOQJXBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-20(22,23)16-9-5-4-8-14(16)11-29-12-15-10-17(28)27-19(24-15)25-18(26-27)13-6-2-1-3-7-13/h1-8,10,16H,9,11-12H2,(H,24,25,26).
What are the key properties of 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 402.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methoxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).