5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C20H26N4O3 — CID 95199823

IUPAC5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOCC1(C(=O)N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)CC1
InChIInChI=1S/C20H26N4O3/c1-22-19(26)24(16-8-4-3-5-9-16)17(21-22)15-7-6-12-23(13-15)18(25)20(10-11-20)14-27-2/h3-5,8-9,15H,6-7,10-14H2,1-2H3/t15-/m1/s1
InChIKeyRQIOKOBEOHLZCV-OAHLLOKOSA-N
MW370.45 g/mol
LogP1.70
Rot. Bonds5

About 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 95199823) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID95199823
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOCC1(C(=O)N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)CC1
InChIInChI=1S/C20H26N4O3/c1-22-19(26)24(16-8-4-3-5-9-16)17(21-22)15-7-6-12-23(13-15)18(25)20(10-11-20)14-27-2/h3-5,8-9,15H,6-7,10-14H2,1-2H3/t15-/m1/s1
InChIKeyRQIOKOBEOHLZCV-OAHLLOKOSA-N
XLogP1.70
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(2-cyclohexylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540873
5-[1-(adamantane-1-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540876
5-[(3S)-1-(3-ethoxypropanoyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95218521
2-methyl-4-phenyl-5-[1-(pyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541003
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
N-(1-adamantyl)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541078
2-[4-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90541023
5-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 71793202
5-[1-(2-indol-1-ylacetyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540828
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010
2-methyl-5-[(3R)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 95193379

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 95199823) is 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is COCC1(C(=O)N2CCC[C@@H](c3nn(C)c(=O)n3-c3ccccc3)C2)CC1.
What is the InChIKey of 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is RQIOKOBEOHLZCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-22-19(26)24(16-8-4-3-5-9-16)17(21-22)15-7-6-12-23(13-15)18(25)20(10-11-20)14-27-2/h3-5,8-9,15H,6-7,10-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 370.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).