3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one

C18H22N4O2 — CID 136519751

IUPAC3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C18H22N4O2/c1-13(14-7-3-4-9-16(14)24-2)11-17(23)22-10-6-5-8-15(22)18-19-12-20-21-18/h3-4,7,9,11-12,15H,5-6,8,10H2,1-2H3,(H,19,20,21)
InChIKeyKRQREYXHUDTOAM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.97
Rot. Bonds4

About 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one

3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 136519751) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID136519751
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C18H22N4O2/c1-13(14-7-3-4-9-16(14)24-2)11-17(23)22-10-6-5-8-15(22)18-19-12-20-21-18/h3-4,7,9,11-12,15H,5-6,8,10H2,1-2H3,(H,19,20,21)
InChIKeyKRQREYXHUDTOAM-UHFFFAOYSA-N
XLogP2.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2,3,3-tetramethylcyclopropyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991556
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
1H-indazol-7-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 84596747
3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789942
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75397898
quinoxalin-5-yl-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487916
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
(2R)-N-benzyl-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97346259
1H-indol-4-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75446127
(3-tert-butylcyclobutyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128664958
[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487897

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one (CID 136519751) is 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one is COc1ccccc1C(C)=CC(=O)N1CCCCC1c1ncn[nH]1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is KRQREYXHUDTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13(14-7-3-4-9-16(14)24-2)11-17(23)22-10-6-5-8-15(22)18-19-12-20-21-18/h3-4,7,9,11-12,15H,5-6,8,10H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one?
3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 326.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 136519751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).