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

C17H16N4OS — CID 99877323

IUPAC(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(20-8-5-16(11-20)21-9-7-18-19-21)14-3-1-13(2-4-14)15-6-10-23-12-15/h1-4,6-7,9-10,12,16H,5,8,11H2/t16-/m0/s1
InChIKeyFSZUOGAQJZFZIZ-INIZCTEOSA-N
MW324.41 g/mol
LogP3.09
Rot. Bonds3

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

(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 99877323) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID99877323
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CC[C@H](n2ccnn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(20-8-5-16(11-20)21-9-7-18-19-21)14-3-1-13(2-4-14)15-6-10-23-12-15/h1-4,6-7,9-10,12,16H,5,8,11H2/t16-/m0/s1
InChIKeyFSZUOGAQJZFZIZ-INIZCTEOSA-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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Related Compounds

[4-(4-methylphenyl)phenyl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877322
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
[4-(4-methylphenyl)phenyl]-[4-(triazol-1-yl)piperidin-1-yl]methanone
CID 121151194
[4-(1,3-thiazol-2-yloxy)phenyl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150998
3-[1-(4-thiophen-3-ylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160270
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916
(4-pyridin-4-yloxypiperidin-1-yl)-(4-thiophen-3-ylphenyl)methanone
CID 166377495
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
(5-bromofuran-2-yl)-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150950
1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877415

Frequently Asked Questions

What is the IUPAC name of (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 99877323) is (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2ccsc2)cc1)N1CC[C@H](n2ccnn2)C1.
What is the InChIKey of (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FSZUOGAQJZFZIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(20-8-5-16(11-20)21-9-7-18-19-21)14-3-1-13(2-4-14)15-6-10-23-12-15/h1-4,6-7,9-10,12,16H,5,8,11H2/t16-/m0/s1.
What are the key properties of (4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
(4-thiophen-3-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-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99877323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).