3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one

C11H20N4O — CID 50958863

IUPAC3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CN2CCCCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-2-6-15-10(12-13-11(15)16)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,13,16)
InChIKeyAUROOZKPQIQJTD-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.97
Rot. Bonds4

About 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one

3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 50958863) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID50958863
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(CN2CCCCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-2-6-15-10(12-13-11(15)16)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,13,16)
InChIKeyAUROOZKPQIQJTD-UHFFFAOYSA-N
XLogP0.97
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 50958863) is 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(CN2CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is AUROOZKPQIQJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-2-6-15-10(12-13-11(15)16)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,13,16).
What are the key properties of 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50958863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).