5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride

C12H17Cl3N4O — CID 146050553

IUPAC5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride
SMILESCl.Cl.Cl.c1cc(-c2nc(CC3CCNC3)no2)ccn1
InChIInChI=1S/C12H14N4O.3ClH/c1-4-14-8-9(1)7-11-15-12(17-16-11)10-2-5-13-6-3-10;;;/h2-3,5-6,9,14H,1,4,7-8H2;3*1H
InChIKeyAACJGKNJBKRZRU-UHFFFAOYSA-N
MW339.65 g/mol
LogP2.55
Rot. Bonds3

About 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride

5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride (PubChem CID 146050553) has the molecular formula C12H17Cl3N4O and a molecular weight of 339.65 g/mol. Its IUPAC name is 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride.

Molecular Properties

Compound Name5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride
PubChem CID146050553
Molecular FormulaC12H17Cl3N4O
Molecular Weight339.65 g/mol
Exact Mass338.05
IUPAC Name5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride
SMILESCl.Cl.Cl.c1cc(-c2nc(CC3CCNC3)no2)ccn1
InChIInChI=1S/C12H14N4O.3ClH/c1-4-14-8-9(1)7-11-15-12(17-16-11)10-2-5-13-6-3-10;;;/h2-3,5-6,9,14H,1,4,7-8H2;3*1H
InChIKeyAACJGKNJBKRZRU-UHFFFAOYSA-N
XLogP2.55
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;dihydrochloride
CID 171321103
5-pyridin-4-yl-3-[[(3R)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96892691
3-(piperidin-3-ylmethyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 63221731
5-(4-methoxyphenyl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 146064496
3-(piperidin-3-ylmethyl)-5-pyridin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 146064536
5-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221826
N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1-pyrrolidin-3-ylmethanamine;dihydrochloride
CID 154895780
5-(oxan-4-yl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 86820422
3-(2-piperidin-3-ylethyl)-5-pyridin-3-yl-1,2,4-oxadiazole
CID 172909011
5-(4-bromo-2-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221693
5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 107965303
3-pyridin-3-yl-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120836941

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride?
The IUPAC name of 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride (CID 146050553) is 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride.
What is the SMILES notation for 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride?
The canonical SMILES for 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride is Cl.Cl.Cl.c1cc(-c2nc(CC3CCNC3)no2)ccn1.
What is the InChIKey of 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride?
The InChIKey is AACJGKNJBKRZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O.3ClH/c1-4-14-8-9(1)7-11-15-12(17-16-11)10-2-5-13-6-3-10;;;/h2-3,5-6,9,14H,1,4,7-8H2;3*1H.
What are the key properties of 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride?
5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride has a molecular weight of 339.65 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;trihydrochloride is sourced from PubChem (CID 146050553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).