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

C19H26N4O2 — CID 90541151

IUPAC2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c1
InChIInChI=1S/C19H26N4O2/c1-13(2)23-17(20-21(4)19(23)25)16-9-6-10-22(12-16)18(24)15-8-5-7-14(3)11-15/h5,7-8,11,13,16H,6,9-10,12H2,1-4H3
InChIKeyBCXSENAKDUGIIE-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.49
Rot. Bonds3

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

2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541151) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541151
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c1
InChIInChI=1S/C19H26N4O2/c1-13(2)23-17(20-21(4)19(23)25)16-9-6-10-22(12-16)18(24)15-8-5-7-14(3)11-15/h5,7-8,11,13,16H,6,9-10,12H2,1-4H3
InChIKeyBCXSENAKDUGIIE-UHFFFAOYSA-N
XLogP2.49
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541122
2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541104
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541193
5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541259
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
[(3S)-3-(methylamino)piperidin-1-yl]-(3-methylphenyl)methanone
CID 94475796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541151) is 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is Cc1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c1.
What is the InChIKey of 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is BCXSENAKDUGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)23-17(20-21(4)19(23)25)16-9-6-10-22(12-16)18(24)15-8-5-7-14(3)11-15/h5,7-8,11,13,16H,6,9-10,12H2,1-4H3.
What are the key properties of 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 342.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).