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

C18H15ClN6O3 — CID 24853279

IUPAC4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C18H15ClN6O3/c1-10(14-8-15(28-24-14)11-4-3-5-13(19)6-11)27-18-23-22-17(25(18)2)12-7-16(26)21-20-9-12/h3-10H,1-2H3,(H,21,26)/t10-/m1/s1
InChIKeyIWNKYSQGZHRHNW-SNVBAGLBSA-N
MW398.81 g/mol
LogP3.01
Rot. Bonds5

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

4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (PubChem CID 24853279) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
PubChem CID24853279
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C18H15ClN6O3/c1-10(14-8-15(28-24-14)11-4-3-5-13(19)6-11)27-18-23-22-17(25(18)2)12-7-16(26)21-20-9-12/h3-10H,1-2H3,(H,21,26)/t10-/m1/s1
InChIKeyIWNKYSQGZHRHNW-SNVBAGLBSA-N
XLogP3.01
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (CID 24853279) is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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-oxazol-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-oxazol-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)c1cc(-c2cccc(Cl)c2)on1.
What is the InChIKey of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The InChIKey is IWNKYSQGZHRHNW-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c1-10(14-8-15(28-24-14)11-4-3-5-13(19)6-11)27-18-23-22-17(25(18)2)12-7-16(26)21-20-9-12/h3-10H,1-2H3,(H,21,26)/t10-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 398.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 24853279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).