3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C21H22N4O3 — CID 95222667

IUPAC3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(O)c(C(=O)N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-10-18(26)17(12-14)20(27)24-11-5-6-15(13-24)19-22-23-21(28)25(19)16-7-3-2-4-8-16/h2-4,7-10,12,15,26H,5-6,11,13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyYCIKCYRSIBAYBL-OAHLLOKOSA-N
MW378.43 g/mol
LogP2.59
Rot. Bonds3

About 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 95222667) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID95222667
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCc1ccc(O)c(C(=O)N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)c1
InChIInChI=1S/C21H22N4O3/c1-14-9-10-18(26)17(12-14)20(27)24-11-5-6-15(13-24)19-22-23-21(28)25(19)16-7-3-2-4-8-16/h2-4,7-10,12,15,26H,5-6,11,13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyYCIKCYRSIBAYBL-OAHLLOKOSA-N
XLogP2.59
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56719208
5-chloro-3-[(3S)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95191677
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809791
3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56875612
3-[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95555320
4-(4-methylphenyl)-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91906953
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 122172189
4-phenyl-3-[(3R)-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95200004
3-[1-(2-ethoxybenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 91809875
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
5-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540989

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 95222667) is 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is Cc1ccc(O)c(C(=O)N2CCC[C@@H](c3n[nH]c(=O)n3-c3ccccc3)C2)c1.
What is the InChIKey of 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is YCIKCYRSIBAYBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-9-10-18(26)17(12-14)20(27)24-11-5-6-15(13-24)19-22-23-21(28)25(19)16-7-3-2-4-8-16/h2-4,7-10,12,15,26H,5-6,11,13H2,1H3,(H,23,28)/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 378.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95222667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).