4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one

C18H20N6O — CID 56701034

IUPAC4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ncccn2)nc(C2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C18H20N6O/c25-18-23(13-16-20-10-5-11-21-16)22-17(14-6-4-9-19-12-14)24(18)15-7-2-1-3-8-15/h1-3,5,7-8,10-11,14,19H,4,6,9,12-13H2
InChIKeyWAAZYAVQVOMRDZ-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.34
Rot. Bonds4

About 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one

4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 56701034) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
PubChem CID56701034
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ncccn2)nc(C2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C18H20N6O/c25-18-23(13-16-20-10-5-11-21-16)22-17(14-6-4-9-19-12-14)24(18)15-7-2-1-3-8-15/h1-3,5,7-8,10-11,14,19H,4,6,9,12-13H2
InChIKeyWAAZYAVQVOMRDZ-UHFFFAOYSA-N
XLogP1.34
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one (CID 56701034) is 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one is O=c1n(Cc2ncccn2)nc(C2CCCNC2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is WAAZYAVQVOMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c25-18-23(13-16-20-10-5-11-21-16)22-17(14-6-4-9-19-12-14)24(18)15-7-2-1-3-8-15/h1-3,5,7-8,10-11,14,19H,4,6,9,12-13H2.
What are the key properties of 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one?
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 336.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56701034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).