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

C12H22N4O2 — CID 50981648

IUPAC4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCO)c1=O
InChIInChI=1S/C12H22N4O2/c1-2-15-11(9-10-3-5-13-6-4-10)14-16(7-8-17)12(15)18/h10,13,17H,2-9H2,1H3
InChIKeyMXATZKNREAJVHX-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.40
Rot. Bonds5

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

4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50981648) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50981648
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCO)c1=O
InChIInChI=1S/C12H22N4O2/c1-2-15-11(9-10-3-5-13-6-4-10)14-16(7-8-17)12(15)18/h10,13,17H,2-9H2,1H3
InChIKeyMXATZKNREAJVHX-UHFFFAOYSA-N
XLogP-0.40
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50981648) is 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CCO)c1=O.
What is the InChIKey of 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is MXATZKNREAJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-2-15-11(9-10-3-5-13-6-4-10)14-16(7-8-17)12(15)18/h10,13,17H,2-9H2,1H3.
What are the key properties of 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 254.33 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-hydroxyethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50981648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).