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

C17H17N5O3 — CID 24791067

IUPACpyrrolidin-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)N1CCCC1
InChIInChI=1S/C17H17N5O3/c23-17(21-7-1-2-8-21)16-9-15(25-20-16)10-24-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12H,1-2,7-8,10H2
InChIKeyAKEATOCBOUCREK-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.07
Rot. Bonds5

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

pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24791067) has the molecular formula C17H17N5O3 and a molecular weight of 339.35 g/mol. Its IUPAC name is pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24791067
Molecular FormulaC17H17N5O3
Molecular Weight339.35 g/mol
Exact Mass339.13
IUPAC Namepyrrolidin-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)N1CCCC1
InChIInChI=1S/C17H17N5O3/c23-17(21-7-1-2-8-21)16-9-15(25-20-16)10-24-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12H,1-2,7-8,10H2
InChIKeyAKEATOCBOUCREK-UHFFFAOYSA-N
XLogP2.07
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24791067) is pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for pyrrolidin-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)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is AKEATOCBOUCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-17(21-7-1-2-8-21)16-9-15(25-20-16)10-24-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12H,1-2,7-8,10H2.
What are the key properties of pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 339.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).