3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

C14H22N6O — CID 95311298

IUPAC3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCC[C@@H](Cn3cncn3)C2)n1
InChIInChI=1S/C14H22N6O/c1-11(2)14-17-13(21-18-14)8-19-5-3-4-12(6-19)7-20-10-15-9-16-20/h9-12H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyDVROTQNYFKOEOO-GFCCVEGCSA-N
MW290.37 g/mol
LogP1.70
Rot. Bonds5

About 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95311298) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95311298
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCC[C@@H](Cn3cncn3)C2)n1
InChIInChI=1S/C14H22N6O/c1-11(2)14-17-13(21-18-14)8-19-5-3-4-12(6-19)7-20-10-15-9-16-20/h9-12H,3-8H2,1-2H3/t12-/m1/s1
InChIKeyDVROTQNYFKOEOO-GFCCVEGCSA-N
XLogP1.70
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313170
3-(4-methylphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95342707
5-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95313243
2-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728362
2-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 97325558
3,5-dimethyl-4-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2-oxazole
CID 95311320
2-methyl-N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 63847274
2-methyl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95325530
[(3R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 129367833
2-methyl-3-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95312010
6-[[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazole
CID 95311215
3-propyl-5-[(1R)-1-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100841318

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 95311298) is 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is CC(C)c1noc(CN2CCC[C@@H](Cn3cncn3)C2)n1.
What is the InChIKey of 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is DVROTQNYFKOEOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N6O/c1-11(2)14-17-13(21-18-14)8-19-5-3-4-12(6-19)7-20-10-15-9-16-20/h9-12H,3-8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 290.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95311298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).