[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

C17H17N5O4 — CID 56705321

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CC[C@H](O)C1
InChIInChI=1S/C17H17N5O4/c23-13-5-6-21(8-13)17(24)16-7-15(26-20-16)9-25-14-3-1-12(2-4-14)22-11-18-10-19-22/h1-4,7,10-11,13,23H,5-6,8-9H2/t13-/m0/s1
InChIKeyOAXSLDNOMFRWQN-ZDUSSCGKSA-N
MW355.35 g/mol
LogP1.04
Rot. Bonds5

About [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 56705321) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID56705321
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CC[C@H](O)C1
InChIInChI=1S/C17H17N5O4/c23-13-5-6-21(8-13)17(24)16-7-15(26-20-16)9-25-14-3-1-12(2-4-14)22-11-18-10-19-22/h1-4,7,10-11,13,23H,5-6,8-9H2/t13-/m0/s1
InChIKeyOAXSLDNOMFRWQN-ZDUSSCGKSA-N
XLogP1.04
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-3-(diethylamino)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 42565982
(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 24790199
(4-pyridin-4-ylpiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 42533021
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 25383954
[(2R)-2-pyridin-2-ylpiperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 25289044
N-(2,3-dihydro-1H-inden-2-yl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 56718711
N-methyl-N-[(3R)-oxolan-3-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 42594495
N-(3-hydroxybutyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 56758564
N-(1-phenylcyclopropyl)-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 42113604
N-[(2S)-1-hydroxybutan-2-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 95230595
N-[(2R)-1-hydroxybutan-2-yl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 95230596
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 45188937

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 56705321) is [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is OAXSLDNOMFRWQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N5O4/c23-13-5-6-21(8-13)17(24)16-7-15(26-20-16)9-25-14-3-1-12(2-4-14)22-11-18-10-19-22/h1-4,7,10-11,13,23H,5-6,8-9H2/t13-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 355.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 56705321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).