2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C21H22N4O — CID 95111045

IUPAC2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H22N4O/c26-19(14-16-8-3-1-4-9-16)25-13-7-12-18(15-25)21-22-20(23-24-21)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23,24)/t18-/m0/s1
InChIKeyOSTXNCMSBRGUIU-SFHVURJKSA-N
MW346.43 g/mol
LogP3.42
Rot. Bonds4

About 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 95111045) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID95111045
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H22N4O/c26-19(14-16-8-3-1-4-9-16)25-13-7-12-18(15-25)21-22-20(23-24-21)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23,24)/t18-/m0/s1
InChIKeyOSTXNCMSBRGUIU-SFHVURJKSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
2-cyclopentyl-1-[(3S)-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111158
(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97351533
(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120955496
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
2-(2,3-dihydrobenzimidazol-1-yl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 123187322
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 95111045) is 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is OSTXNCMSBRGUIU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O/c26-19(14-16-8-3-1-4-9-16)25-13-7-12-18(15-25)21-22-20(23-24-21)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,22,23,24)/t18-/m0/s1.
What are the key properties of 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95111045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).