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

C17H16FN5O2 — CID 95289431

IUPAC[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc([C@@H]2CCCN2C(=O)c2cn(-c3ccc(F)cc3)nn2)on1
InChIInChI=1S/C17H16FN5O2/c1-11-9-16(25-20-11)15-3-2-8-22(15)17(24)14-10-23(21-19-14)13-6-4-12(18)5-7-13/h4-7,9-10,15H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyRHRWQGIUIGTDGC-HNNXBMFYSA-N
MW341.35 g/mol
LogP2.68
Rot. Bonds3

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

[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 95289431) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID95289431
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc([C@@H]2CCCN2C(=O)c2cn(-c3ccc(F)cc3)nn2)on1
InChIInChI=1S/C17H16FN5O2/c1-11-9-16(25-20-11)15-3-2-8-22(15)17(24)14-10-23(21-19-14)13-6-4-12(18)5-7-13/h4-7,9-10,15H,2-3,8H2,1H3/t15-/m0/s1
InChIKeyRHRWQGIUIGTDGC-HNNXBMFYSA-N
XLogP2.68
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone (CID 95289431) is [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone is Cc1cc([C@@H]2CCCN2C(=O)c2cn(-c3ccc(F)cc3)nn2)on1.
What is the InChIKey of [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHRWQGIUIGTDGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-11-9-16(25-20-11)15-3-2-8-22(15)17(24)14-10-23(21-19-14)13-6-4-12(18)5-7-13/h4-7,9-10,15H,2-3,8H2,1H3/t15-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 341.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)triazol-4-yl]-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95289431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).