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

C7H12N4O — CID 68502202

IUPAC4-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCNCC1
InChIInChI=1S/C7H12N4O/c12-7-10-9-5-11(7)6-1-3-8-4-2-6/h5-6,8H,1-4H2,(H,10,12)
InChIKeyPDFCBDCBZDXJTE-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.50
Rot. Bonds1

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

4-piperidin-4-yl-1H-1,2,4-triazol-5-one (PubChem CID 68502202) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-piperidin-4-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-piperidin-4-yl-1H-1,2,4-triazol-5-one
PubChem CID68502202
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4-piperidin-4-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCNCC1
InChIInChI=1S/C7H12N4O/c12-7-10-9-5-11(7)6-1-3-8-4-2-6/h5-6,8H,1-4H2,(H,10,12)
InChIKeyPDFCBDCBZDXJTE-UHFFFAOYSA-N
XLogP-0.50
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-piperidin-4-yl-1H-1,2,4-triazol-5-one (CID 68502202) is 4-piperidin-4-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-piperidin-4-yl-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCNCC1.
What is the InChIKey of 4-piperidin-4-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PDFCBDCBZDXJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c12-7-10-9-5-11(7)6-1-3-8-4-2-6/h5-6,8H,1-4H2,(H,10,12).
What are the key properties of 4-piperidin-4-yl-1H-1,2,4-triazol-5-one?
4-piperidin-4-yl-1H-1,2,4-triazol-5-one has a molecular weight of 168.20 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 68502202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).