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

C20H28N4O3 — CID 90541211

IUPAC2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(Oc1ccccc1)C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C20H28N4O3/c1-14(2)24-18(21-22(4)20(24)26)16-9-8-12-23(13-16)19(25)15(3)27-17-10-6-5-7-11-17/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3
InChIKeyKCQRNOPNIHSZCV-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.34
Rot. Bonds5

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

2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541211) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541211
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(Oc1ccccc1)C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C20H28N4O3/c1-14(2)24-18(21-22(4)20(24)26)16-9-8-12-23(13-16)19(25)15(3)27-17-10-6-5-7-11-17/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3
InChIKeyKCQRNOPNIHSZCV-UHFFFAOYSA-N
XLogP2.34
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541272
(2S)-1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 9235851
5-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541228
1-[3-(4-methoxyphenyl)azepan-1-yl]-2-phenoxypropan-1-one
CID 121146998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541211) is 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(Oc1ccccc1)C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is KCQRNOPNIHSZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)24-18(21-22(4)20(24)26)16-9-8-12-23(13-16)19(25)15(3)27-17-10-6-5-7-11-17/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3.
What are the key properties of 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 372.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).