4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C16H20N4O3 — CID 138004948

IUPAC4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCc1cc(C(=O)N2CCC(n3cn[nH]c3=O)CC2)ccc1O
InChIInChI=1S/C16H20N4O3/c1-2-11-9-12(3-4-14(11)21)15(22)19-7-5-13(6-8-19)20-10-17-18-16(20)23/h3-4,9-10,13,21H,2,5-8H2,1H3,(H,18,23)
InChIKeyMWSZKEFUGBRKIQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.32
Rot. Bonds3

About 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 138004948) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID138004948
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCCc1cc(C(=O)N2CCC(n3cn[nH]c3=O)CC2)ccc1O
InChIInChI=1S/C16H20N4O3/c1-2-11-9-12(3-4-14(11)21)15(22)19-7-5-13(6-8-19)20-10-17-18-16(20)23/h3-4,9-10,13,21H,2,5-8H2,1H3,(H,18,23)
InChIKeyMWSZKEFUGBRKIQ-UHFFFAOYSA-N
XLogP1.32
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 138004948) is 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is CCc1cc(C(=O)N2CCC(n3cn[nH]c3=O)CC2)ccc1O.
What is the InChIKey of 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is MWSZKEFUGBRKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-11-9-12(3-4-14(11)21)15(22)19-7-5-13(6-8-19)20-10-17-18-16(20)23/h3-4,9-10,13,21H,2,5-8H2,1H3,(H,18,23).
What are the key properties of 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 316.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethyl-4-hydroxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 138004948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).