3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C17H20N6O — CID 95307782

IUPAC3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC[C@H]2Cn2cncn2)n1
InChIInChI=1S/C17H20N6O/c1-13-5-2-3-7-15(13)17-20-16(24-21-17)10-22-8-4-6-14(22)9-23-12-18-11-19-23/h2-3,5,7,11-12,14H,4,6,8-10H2,1H3/t14-/m0/s1
InChIKeySZNAXFBJGLCBQH-AWEZNQCLSA-N
MW324.39 g/mol
LogP2.30
Rot. Bonds5

About 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95307782) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95307782
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC[C@H]2Cn2cncn2)n1
InChIInChI=1S/C17H20N6O/c1-13-5-2-3-7-15(13)17-20-16(24-21-17)10-22-8-4-6-14(22)9-23-12-18-11-19-23/h2-3,5,7,11-12,14H,4,6,8-10H2,1H3/t14-/m0/s1
InChIKeySZNAXFBJGLCBQH-AWEZNQCLSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(furan-2-yl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95305735
3-ethyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95293109
3-(furan-3-yl)-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 56802734
3-cyclopropyl-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95308426
2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95290139
5-cyclopropyl-3-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95302421
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 9453226
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
3-(furan-2-yl)-5-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95326462
3-(4-methylphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95342707
5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95352806
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95308395

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95307782) is 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCC[C@H]2Cn2cncn2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is SZNAXFBJGLCBQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N6O/c1-13-5-2-3-7-15(13)17-20-16(24-21-17)10-22-8-4-6-14(22)9-23-12-18-11-19-23/h2-3,5,7,11-12,14H,4,6,8-10H2,1H3/t14-/m0/s1.
What are the key properties of 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 324.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95307782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).