3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one

C16H17N7O — CID 25072826

IUPAC3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one
SMILESO=c1c(-c2cccnc2)n[nH]n1-c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H17N7O/c24-16-15(12-5-4-6-17-10-12)20-21-23(16)14-9-13(18-11-19-14)22-7-2-1-3-8-22/h4-6,9-11,21H,1-3,7-8H2
InChIKeyMBJNEZJJCPHLCI-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.40
Rot. Bonds3

About 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one

3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one (PubChem CID 25072826) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one.

Molecular Properties

Compound Name3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one
PubChem CID25072826
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one
SMILESO=c1c(-c2cccnc2)n[nH]n1-c1cc(N2CCCCC2)ncn1
InChIInChI=1S/C16H17N7O/c24-16-15(12-5-4-6-17-10-12)20-21-23(16)14-9-13(18-11-19-14)22-7-2-1-3-8-22/h4-6,9-11,21H,1-3,7-8H2
InChIKeyMBJNEZJJCPHLCI-UHFFFAOYSA-N
XLogP1.40
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one?
The IUPAC name of 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one (CID 25072826) is 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one.
What is the SMILES notation for 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one?
The canonical SMILES for 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one is O=c1c(-c2cccnc2)n[nH]n1-c1cc(N2CCCCC2)ncn1.
What is the InChIKey of 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one?
The InChIKey is MBJNEZJJCPHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c24-16-15(12-5-4-6-17-10-12)20-21-23(16)14-9-13(18-11-19-14)22-7-2-1-3-8-22/h4-6,9-11,21H,1-3,7-8H2.
What are the key properties of 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one?
3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one has a molecular weight of 323.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-piperidin-1-ylpyrimidin-4-yl)-5-pyridin-3-yl-2H-triazol-4-one is sourced from PubChem (CID 25072826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).