3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C14H17Cl2N3O — CID 119947691

IUPAC3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccccc1Cc1noc(CC2CCCN2)n1
InChIInChI=1S/C14H16ClN3O.ClH/c15-12-6-2-1-4-10(12)8-13-17-14(19-18-13)9-11-5-3-7-16-11;/h1-2,4,6,11,16H,3,5,7-9H2;1H
InChIKeyXWZKLWCDEIZAEA-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.03
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride

3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119947691) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119947691
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1ccccc1Cc1noc(CC2CCCN2)n1
InChIInChI=1S/C14H16ClN3O.ClH/c15-12-6-2-1-4-10(12)8-13-17-14(19-18-13)9-11-5-3-7-16-11;/h1-2,4,6,11,16H,3,5,7-9H2;1H
InChIKeyXWZKLWCDEIZAEA-UHFFFAOYSA-N
XLogP3.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 119947691) is 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride is Cl.Clc1ccccc1Cc1noc(CC2CCCN2)n1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is XWZKLWCDEIZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.ClH/c15-12-6-2-1-4-10(12)8-13-17-14(19-18-13)9-11-5-3-7-16-11;/h1-2,4,6,11,16H,3,5,7-9H2;1H.
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 314.22 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119947691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).