1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone

C18H22N4O3 — CID 136588947

IUPAC1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c23-13-9-15(22(11-13)16(24)10-14-7-4-8-25-14)18-19-17(20-21-18)12-5-2-1-3-6-12/h1-3,5-6,13-15,23H,4,7-11H2,(H,19,20,21)/t13-,14?,15+/m1/s1
InChIKeyZPVIXMRJPWIWCQ-LOWNFYCTSA-N
MW342.40 g/mol
LogP1.68
Rot. Bonds4

About 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone

1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone (PubChem CID 136588947) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
PubChem CID136588947
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H22N4O3/c23-13-9-15(22(11-13)16(24)10-14-7-4-8-25-14)18-19-17(20-21-18)12-5-2-1-3-6-12/h1-3,5-6,13-15,23H,4,7-11H2,(H,19,20,21)/t13-,14?,15+/m1/s1
InChIKeyZPVIXMRJPWIWCQ-LOWNFYCTSA-N
XLogP1.68
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95157984
2-[(2S)-oxolan-2-yl]-1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 94820729
1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
CID 136547898
[(2S)-4-methylmorpholin-2-yl]-[(2R)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 99776573
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630
2-[(2S)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342629
(1-phenylcyclopropyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052044
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
3-methyl-1-[2-oxo-2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 136554810
(2R)-N-(2-morpholin-4-ylethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97253672
2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone
CID 136582806
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone (CID 136588947) is 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)N1C[C@H](O)C[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone?
The InChIKey is ZPVIXMRJPWIWCQ-LOWNFYCTSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-13-9-15(22(11-13)16(24)10-14-7-4-8-25-14)18-19-17(20-21-18)12-5-2-1-3-6-12/h1-3,5-6,13-15,23H,4,7-11H2,(H,19,20,21)/t13-,14?,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone?
1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 136588947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).