5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole

C17H19ClN6O — CID 52915115

IUPAC5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C17H19ClN6O/c1-2-23-9-7-14(8-10-23)24-11-15(20-22-24)16-19-17(25-21-16)12-3-5-13(18)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyCRJSQQBPICENQR-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.31
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (PubChem CID 52915115) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
PubChem CID52915115
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C17H19ClN6O/c1-2-23-9-7-14(8-10-23)24-11-15(20-22-24)16-19-17(25-21-16)12-3-5-13(18)6-4-12/h3-6,11,14H,2,7-10H2,1H3
InChIKeyCRJSQQBPICENQR-UHFFFAOYSA-N
XLogP3.31
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (CID 52915115) is 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is CCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is CRJSQQBPICENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-2-23-9-7-14(8-10-23)24-11-15(20-22-24)16-19-17(25-21-16)12-3-5-13(18)6-4-12/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 358.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 52915115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).