3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one

C9H16N4O — CID 135965367

IUPAC3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCC2CCNCC2)[nH]1
InChIInChI=1S/C9H16N4O/c14-9-11-8(12-13-9)2-1-7-3-5-10-6-4-7/h7,10H,1-6H2,(H2,11,12,13,14)
InChIKeyYBIHVJXLEXVAFF-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.03
Rot. Bonds3

About 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135965367) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135965367
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCC2CCNCC2)[nH]1
InChIInChI=1S/C9H16N4O/c14-9-11-8(12-13-9)2-1-7-3-5-10-6-4-7/h7,10H,1-6H2,(H2,11,12,13,14)
InChIKeyYBIHVJXLEXVAFF-UHFFFAOYSA-N
XLogP0.03
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135965367) is 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CCC2CCNCC2)[nH]1.
What is the InChIKey of 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YBIHVJXLEXVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c14-9-11-8(12-13-9)2-1-7-3-5-10-6-4-7/h7,10H,1-6H2,(H2,11,12,13,14).
What are the key properties of 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 196.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135965367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).