5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H25N5O — CID 134439443

IUPAC5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cccc(CN3CCCCC3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C20H25N5O/c1-14(2)17-18(23-20-21-13-22-25(20)19(17)26)16-8-6-7-15(11-16)12-24-9-4-3-5-10-24/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyLGHJUSCUWBYNLX-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.19
Rot. Bonds4

About 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439443) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439443
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)c1c(-c2cccc(CN3CCCCC3)c2)nc2nc[nH]n2c1=O
InChIInChI=1S/C20H25N5O/c1-14(2)17-18(23-20-21-13-22-25(20)19(17)26)16-8-6-7-15(11-16)12-24-9-4-3-5-10-24/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,21,22,23)
InChIKeyLGHJUSCUWBYNLX-UHFFFAOYSA-N
XLogP3.19
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439443) is 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1c(-c2cccc(CN3CCCCC3)c2)nc2nc[nH]n2c1=O.
What is the InChIKey of 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LGHJUSCUWBYNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14(2)17-18(23-20-21-13-22-25(20)19(17)26)16-8-6-7-15(11-16)12-24-9-4-3-5-10-24/h6-8,11,13-14H,3-5,9-10,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 351.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(piperidin-1-ylmethyl)phenyl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).