3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole

C17H20N6O — CID 95315336

IUPAC3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H20N6O/c1-13(17-20-16(21-24-17)14-6-3-2-4-7-14)23-9-5-8-15(23)10-22-12-18-11-19-22/h2-4,6-7,11-13,15H,5,8-10H2,1H3/t13-,15+/m0/s1
InChIKeyGIFHHEIXWVOWSY-DZGCQCFKSA-N
MW324.39 g/mol
LogP2.55
Rot. Bonds5

About 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole

3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 95315336) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID95315336
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccccc2)no1)N1CCC[C@@H]1Cn1cncn1
InChIInChI=1S/C17H20N6O/c1-13(17-20-16(21-24-17)14-6-3-2-4-7-14)23-9-5-8-15(23)10-22-12-18-11-19-22/h2-4,6-7,11-13,15H,5,8-10H2,1H3/t13-,15+/m0/s1
InChIKeyGIFHHEIXWVOWSY-DZGCQCFKSA-N
XLogP2.55
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-5-[(1R)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95308416
3-cyclopropyl-5-[(1R)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 129461569
3-cyclopropyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95609984
3-[(1R)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]pyridine
CID 129461551
2-(4-methylphenyl)-5-[(1S)-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,3,4-oxadiazole
CID 129461548
(2R)-2-phenyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 129426089
3-methyl-5-[(1S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95347728
2-[(1S)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 95609505
3-cyclopropyl-5-[(1S)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95342388
3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95307782
1-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96578803
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70764140

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole (CID 95315336) is 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(-c2ccccc2)no1)N1CCC[C@@H]1Cn1cncn1.
What is the InChIKey of 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is GIFHHEIXWVOWSY-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20N6O/c1-13(17-20-16(21-24-17)14-6-3-2-4-7-14)23-9-5-8-15(23)10-22-12-18-11-19-22/h2-4,6-7,11-13,15H,5,8-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole?
3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 324.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(1S)-1-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95315336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).