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

C18H24N4O3 — CID 56739249

IUPAC4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)c3ccc(O)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)18(22)25)12-13-8-10-21(11-9-13)17(24)14-4-6-15(23)7-5-14/h4-7,13,23H,3,8-12H2,1-2H3
InChIKeyMGHJWZGZBRXWIB-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.40
Rot. Bonds4

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

4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56739249) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56739249
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)c3ccc(O)cc3)CC2)nn(C)c1=O
InChIInChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)18(22)25)12-13-8-10-21(11-9-13)17(24)14-4-6-15(23)7-5-14/h4-7,13,23H,3,8-12H2,1-2H3
InChIKeyMGHJWZGZBRXWIB-UHFFFAOYSA-N
XLogP1.40
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-methyl-5-[[1-(tetrazolo[1,5-a]pyridine-6-carbonyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 56721544
4-ethyl-2-methyl-5-[[1-(2-pyridin-3-yloxyacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 56717110
4-ethyl-5-[[1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one;dihydrochloride
CID 154892306
4-ethyl-2-methyl-5-[(1-quinoxalin-2-ylpiperidin-4-yl)methyl]-1,2,4-triazol-3-one
CID 56719016
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetamide
CID 54989392
6-[4-[(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56714638
4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 56706176
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884
[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 110129472
(4-hydroxyphenyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72876928
4-ethyl-2-methyl-5-[1-(5-propylthiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56710711

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one (CID 56739249) is 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is CCn1c(CC2CCN(C(=O)c3ccc(O)cc3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is MGHJWZGZBRXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)18(22)25)12-13-8-10-21(11-9-13)17(24)14-4-6-15(23)7-5-14/h4-7,13,23H,3,8-12H2,1-2H3.
What are the key properties of 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 344.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56739249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).