3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole

C18H22N6O — CID 124568419

IUPAC3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)no1
InChIInChI=1S/C18H22N6O/c1-12(2)18-19-15(23-25-18)11-24-10-6-9-14(24)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyMVMXJLXSFUZKQQ-AWEZNQCLSA-N
MW338.41 g/mol
LogP3.32
Rot. Bonds5

About 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 124568419) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID124568419
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)no1
InChIInChI=1S/C18H22N6O/c1-12(2)18-19-15(23-25-18)11-24-10-6-9-14(24)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyMVMXJLXSFUZKQQ-AWEZNQCLSA-N
XLogP3.32
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 124568419) is 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(CN2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)no1.
What is the InChIKey of 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is MVMXJLXSFUZKQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)18-19-15(23-25-18)11-24-10-6-9-14(24)17-20-16(21-22-17)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 338.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 124568419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).