(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C17H16N4OS — CID 99877364

IUPAC(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(20-9-7-15(12-20)21-10-8-18-19-21)14-5-3-13(4-6-14)16-2-1-11-23-16/h1-6,8,10-11,15H,7,9,12H2/t15-/m0/s1
InChIKeyRJSAIVOOHXDMSH-HNNXBMFYSA-N
MW324.41 g/mol
LogP3.09
Rot. Bonds3

About (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone

(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877364) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877364
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(20-9-7-15(12-20)21-10-8-18-19-21)14-5-3-13(4-6-14)16-2-1-11-23-16/h1-6,8,10-11,15H,7,9,12H2/t15-/m0/s1
InChIKeyRJSAIVOOHXDMSH-HNNXBMFYSA-N
XLogP3.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877364) is (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2cccs2)cc1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RJSAIVOOHXDMSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(20-9-7-15(12-20)21-10-8-18-19-21)14-5-3-13(4-6-14)16-2-1-11-23-16/h1-6,8,10-11,15H,7,9,12H2/t15-/m0/s1.
What are the key properties of (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 324.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-2-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).