4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

C18H24N4O2 — CID 124615920

IUPAC4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Cn2ncn(C)c2=O)cc1
InChIInChI=1S/C18H24N4O2/c1-13-6-8-15(9-7-13)17-14(2)5-4-10-21(17)16(23)11-22-18(24)20(3)12-19-22/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyMGWCCNYLLYYQRO-WMLDXEAASA-N
MW328.42 g/mol
LogP1.89
Rot. Bonds3

About 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 124615920) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID124615920
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Cn2ncn(C)c2=O)cc1
InChIInChI=1S/C18H24N4O2/c1-13-6-8-15(9-7-13)17-14(2)5-4-10-21(17)16(23)11-22-18(24)20(3)12-19-22/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyMGWCCNYLLYYQRO-WMLDXEAASA-N
XLogP1.89
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[(2R,3R)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 124595909
2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 138017304
2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 124616282
N-cyclopropyl-3-methyl-2-(4-methylphenyl)piperidine-1-carboxamide
CID 71874842
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
(2R,3R)-N-(3-imidazol-1-ylpropyl)-3-methyl-2-(4-methylphenyl)piperidine-1-carboxamide
CID 97005705
3-(dimethylamino)-1-[3-methyl-2-(4-methylphenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 154794005
[3-methyl-2-(4-methylphenyl)piperidin-1-yl]-piperidin-4-ylmethanone
CID 119330882
(3-aminocyclohexyl)-[3-methyl-2-(4-methylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119796649
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
N-cyclopropyl-N-methyl-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774420
N-[(2-cyclopentyloxy-4-methylphenyl)methyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 75473078

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (CID 124615920) is 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Cn2ncn(C)c2=O)cc1.
What is the InChIKey of 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is MGWCCNYLLYYQRO-WMLDXEAASA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-6-8-15(9-7-13)17-14(2)5-4-10-21(17)16(23)11-22-18(24)20(3)12-19-22/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 328.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 124615920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).