5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H16F3N5O — CID 75456003

IUPAC5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C13H16F3N5O/c1-8-2-4-20(5-3-8)7-9-6-10(22)21-12(17-9)18-11(19-21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyYLZYUUJHRKMMOY-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.67
Rot. Bonds2

About 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 75456003) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID75456003
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC Name5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC1CCN(Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C13H16F3N5O/c1-8-2-4-20(5-3-8)7-9-6-10(22)21-12(17-9)18-11(19-21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19)
InChIKeyYLZYUUJHRKMMOY-UHFFFAOYSA-N
XLogP1.67
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 75456003) is 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC1CCN(Cc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)CC1.
What is the InChIKey of 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YLZYUUJHRKMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-8-2-4-20(5-3-8)7-9-6-10(22)21-12(17-9)18-11(19-21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,17,18,19).
What are the key properties of 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 315.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 75456003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).