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

C20H30N4O2 — CID 56741932

IUPAC4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(Cc3ccc(OC)c(C)c3C)C2)nn(C)c1=O
InChIInChI=1S/C20H30N4O2/c1-6-24-19(21-22(4)20(24)25)17-8-7-11-23(13-17)12-16-9-10-18(26-5)15(3)14(16)2/h9-10,17H,6-8,11-13H2,1-5H3
InChIKeyQTBHDRLSBYYUML-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.61
Rot. Bonds5

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

4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56741932) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56741932
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCN(Cc3ccc(OC)c(C)c3C)C2)nn(C)c1=O
InChIInChI=1S/C20H30N4O2/c1-6-24-19(21-22(4)20(24)25)17-8-7-11-23(13-17)12-16-9-10-18(26-5)15(3)14(16)2/h9-10,17H,6-8,11-13H2,1-5H3
InChIKeyQTBHDRLSBYYUML-UHFFFAOYSA-N
XLogP2.61
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 95228997
5-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 56759008
(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperidine
CID 26458710
ethyl 4-[[(3R)-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 95202974
4-ethyl-2-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 56710617
4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 26332588
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
CID 45174653
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95206126
4-ethyl-5-[1-[2-[4-(hydroxymethyl)phenyl]acetyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56755310
4-ethyl-2-methyl-5-[(3R)-1-quinolin-2-ylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 95221633
2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 124978436

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56741932) is 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCn1c(C2CCCN(Cc3ccc(OC)c(C)c3C)C2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QTBHDRLSBYYUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-6-24-19(21-22(4)20(24)25)17-8-7-11-23(13-17)12-16-9-10-18(26-5)15(3)14(16)2/h9-10,17H,6-8,11-13H2,1-5H3.
What are the key properties of 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 358.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56741932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).