4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one

C11H20N4O — CID 81488371

IUPAC4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCNCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-2-3-8-15-10(13-14-11(15)16)9-4-6-12-7-5-9/h9,12H,2-8H2,1H3,(H,14,16)
InChIKeyQFRCKRRQEBISOC-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.84
Rot. Bonds4

About 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one

4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 81488371) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID81488371
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(C2CCNCC2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-2-3-8-15-10(13-14-11(15)16)9-4-6-12-7-5-9/h9,12H,2-8H2,1H3,(H,14,16)
InChIKeyQFRCKRRQEBISOC-UHFFFAOYSA-N
XLogP0.84
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one (CID 81488371) is 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one is CCCCn1c(C2CCNCC2)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QFRCKRRQEBISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-2-3-8-15-10(13-14-11(15)16)9-4-6-12-7-5-9/h9,12H,2-8H2,1H3,(H,14,16).
What are the key properties of 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one?
4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-piperidin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).