4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one

C17H14ClN7O3 — CID 24853278

IUPAC4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESC[C@@H](Oc1nnc(-c2cn[nH]c(=O)c2)n1C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN7O3/c1-9(14-20-16(28-24-14)10-4-3-5-12(18)6-10)27-17-23-22-15(25(17)2)11-7-13(26)21-19-8-11/h3-9H,1-2H3,(H,21,26)/t9-/m1/s1
InChIKeyQKTWXIVEHVZYMX-SECBINFHSA-N
MW399.80 g/mol
LogP2.41
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]-1H-pyridazin-6-one

4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (PubChem CID 24853278) has the molecular formula C17H14ClN7O3 and a molecular weight of 399.80 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]-1H-pyridazin-6-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]-1H-pyridazin-6-one
PubChem CID24853278
Molecular FormulaC17H14ClN7O3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESC[C@@H](Oc1nnc(-c2cn[nH]c(=O)c2)n1C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN7O3/c1-9(14-20-16(28-24-14)10-4-3-5-12(18)6-10)27-17-23-22-15(25(17)2)11-7-13(26)21-19-8-11/h3-9H,1-2H3,(H,21,26)/t9-/m1/s1
InChIKeyQKTWXIVEHVZYMX-SECBINFHSA-N
XLogP2.41
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one with MolForge

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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]-1H-pyridazin-6-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]-1H-pyridazin-6-one (CID 24853278) is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-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]-1H-pyridazin-6-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]-1H-pyridazin-6-one is C[C@@H](Oc1nnc(-c2cn[nH]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]-1H-pyridazin-6-one?
The InChIKey is QKTWXIVEHVZYMX-SECBINFHSA-N. The full InChI is InChI=1S/C17H14ClN7O3/c1-9(14-20-16(28-24-14)10-4-3-5-12(18)6-10)27-17-23-22-15(25(17)2)11-7-13(26)21-19-8-11/h3-9H,1-2H3,(H,21,26)/t9-/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]-1H-pyridazin-6-one?
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 399.80 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 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]-1H-pyridazin-6-one is sourced from PubChem (CID 24853278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).