4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride

C14H21ClN6O — CID 154889711

IUPAC4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCCn1c(C2CCNCC2)nn(Cc2ncccn2)c1=O.Cl
InChIInChI=1S/C14H20N6O.ClH/c1-2-19-13(11-4-8-15-9-5-11)18-20(14(19)21)10-12-16-6-3-7-17-12;/h3,6-7,11,15H,2,4-5,8-10H2,1H3;1H
InChIKeyMWOYWVGLERGSAD-UHFFFAOYSA-N
MW324.82 g/mol
LogP0.79
Rot. Bonds4

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

4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154889711) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
PubChem CID154889711
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCCn1c(C2CCNCC2)nn(Cc2ncccn2)c1=O.Cl
InChIInChI=1S/C14H20N6O.ClH/c1-2-19-13(11-4-8-15-9-5-11)18-20(14(19)21)10-12-16-6-3-7-17-12;/h3,6-7,11,15H,2,4-5,8-10H2,1H3;1H
InChIKeyMWOYWVGLERGSAD-UHFFFAOYSA-N
XLogP0.79
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride (CID 154889711) is 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride is CCn1c(C2CCNCC2)nn(Cc2ncccn2)c1=O.Cl.
What is the InChIKey of 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is MWOYWVGLERGSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O.ClH/c1-2-19-13(11-4-8-15-9-5-11)18-20(14(19)21)10-12-16-6-3-7-17-12;/h3,6-7,11,15H,2,4-5,8-10H2,1H3;1H.
What are the key properties of 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 324.82 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154889711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).