3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole

C18H16N6O2 — CID 58939097

IUPAC3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole
SMILESCC(Oc1nnc(-c2ccncc2)n1C)c1noc(-c2ccccc2)n1
InChIInChI=1S/C18H16N6O2/c1-12(15-20-17(26-23-15)14-6-4-3-5-7-14)25-18-22-21-16(24(18)2)13-8-10-19-11-9-13/h3-12H,1-2H3
InChIKeyKPQSXWXIYBFTPM-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.07
Rot. Bonds5

About 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole

3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 58939097) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID58939097
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole
SMILESCC(Oc1nnc(-c2ccncc2)n1C)c1noc(-c2ccccc2)n1
InChIInChI=1S/C18H16N6O2/c1-12(15-20-17(26-23-15)14-6-4-3-5-7-14)25-18-22-21-16(24(18)2)13-8-10-19-11-9-13/h3-12H,1-2H3
InChIKeyKPQSXWXIYBFTPM-UHFFFAOYSA-N
XLogP3.07
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole (CID 58939097) is 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole is CC(Oc1nnc(-c2ccncc2)n1C)c1noc(-c2ccccc2)n1.
What is the InChIKey of 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is KPQSXWXIYBFTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-12(15-20-17(26-23-15)14-6-4-3-5-7-14)25-18-22-21-16(24(18)2)13-8-10-19-11-9-13/h3-12H,1-2H3.
What are the key properties of 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole?
3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 348.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 58939097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).