4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one

C16H26N6O — CID 50949274

IUPAC4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCCn2cccn2)c1=O
InChIInChI=1S/C16H26N6O/c1-2-21-15(13-14-5-8-17-9-6-14)19-22(16(21)23)12-4-11-20-10-3-7-18-20/h3,7,10,14,17H,2,4-6,8-9,11-13H2,1H3
InChIKeyNHGVDHVHWRRGGB-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.89
Rot. Bonds7

About 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one

4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one (PubChem CID 50949274) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
PubChem CID50949274
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCCn2cccn2)c1=O
InChIInChI=1S/C16H26N6O/c1-2-21-15(13-14-5-8-17-9-6-14)19-22(16(21)23)12-4-11-20-10-3-7-18-20/h3,7,10,14,17H,2,4-6,8-9,11-13H2,1H3
InChIKeyNHGVDHVHWRRGGB-UHFFFAOYSA-N
XLogP0.89
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.89
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-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one (CID 50949274) is 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CCCn2cccn2)c1=O.
What is the InChIKey of 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one?
The InChIKey is NHGVDHVHWRRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-2-21-15(13-14-5-8-17-9-6-14)19-22(16(21)23)12-4-11-20-10-3-7-18-20/h3,7,10,14,17H,2,4-6,8-9,11-13H2,1H3.
What are the key properties of 4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one?
4-ethyl-5-(piperidin-4-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one has a molecular weight of 318.42 g/mol, XLogP of 0.89, 7 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-ylmethyl)-2-(3-pyrazol-1-ylpropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50949274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).