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

C16H18N6O — CID 52916580

IUPAC3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C16H18N6O/c1-21-9-7-13(8-10-21)22-11-14(18-20-22)15-17-16(23-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyQECJUJHUTHJHBH-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.26
Rot. Bonds3

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

3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 52916580) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID52916580
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C16H18N6O/c1-21-9-7-13(8-10-21)22-11-14(18-20-22)15-17-16(23-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyQECJUJHUTHJHBH-UHFFFAOYSA-N
XLogP2.26
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole (CID 52916580) is 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole is CN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1.
What is the InChIKey of 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is QECJUJHUTHJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21-9-7-13(8-10-21)22-11-14(18-20-22)15-17-16(23-19-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole?
3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 310.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 52916580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).