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

C16H17ClN6O — CID 52915114

IUPAC5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C16H17ClN6O/c1-22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(24-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3
InChIKeyYHHUXXDVYZSCGZ-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.92
Rot. Bonds3

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

5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (PubChem CID 52915114) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
PubChem CID52915114
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole
SMILESCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1
InChIInChI=1S/C16H17ClN6O/c1-22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(24-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3
InChIKeyYHHUXXDVYZSCGZ-UHFFFAOYSA-N
XLogP2.92
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.92
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-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole (CID 52915114) is 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is CN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is YHHUXXDVYZSCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-22-8-6-13(7-9-22)23-10-14(19-21-23)15-18-16(24-20-15)11-2-4-12(17)5-3-11/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 344.81 g/mol, XLogP of 2.92, 3 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-methylpiperidin-4-yl)triazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 52915114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).