4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one

C19H17ClN6O3 — CID 24853275

IUPAC4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
SMILESC[C@@H](Oc1nnc(-c2ccn(C)c(=O)c2)n1C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H17ClN6O3/c1-11(16-21-18(29-24-16)13-5-4-6-14(20)9-13)28-19-23-22-17(26(19)3)12-7-8-25(2)15(27)10-12/h4-11H,1-3H3/t11-/m1/s1
InChIKeyXQYXLIFREHEULU-LLVKDONJSA-N
MW412.84 g/mol
LogP3.02
Rot. Bonds5

About 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one

4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one (PubChem CID 24853275) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
PubChem CID24853275
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
SMILESC[C@@H](Oc1nnc(-c2ccn(C)c(=O)c2)n1C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H17ClN6O3/c1-11(16-21-18(29-24-16)13-5-4-6-14(20)9-13)28-19-23-22-17(26(19)3)12-7-8-25(2)15(27)10-12/h4-11H,1-3H3/t11-/m1/s1
InChIKeyXQYXLIFREHEULU-LLVKDONJSA-N
XLogP3.02
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one (CID 24853275) is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one is C[C@@H](Oc1nnc(-c2ccn(C)c(=O)c2)n1C)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?
The InChIKey is XQYXLIFREHEULU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-11(16-21-18(29-24-16)13-5-4-6-14(20)9-13)28-19-23-22-17(26(19)3)12-7-8-25(2)15(27)10-12/h4-11H,1-3H3/t11-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one?
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 412.84 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 24853275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).