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

C20H18ClN5O3 — CID 24853175

IUPAC4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C20H18ClN5O3/c1-12(16-11-17(29-24-16)13-5-4-6-15(21)9-13)28-20-23-22-19(26(20)3)14-7-8-25(2)18(27)10-14/h4-12H,1-3H3/t12-/m1/s1
InChIKeyTYRVSFQDVZAMBW-GFCCVEGCSA-N
MW411.85 g/mol
LogP3.63
Rot. Bonds5

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

4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one (PubChem CID 24853175) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 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]-1-methylpyridin-2-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]-1-methylpyridin-2-one
PubChem CID24853175
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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)c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C20H18ClN5O3/c1-12(16-11-17(29-24-16)13-5-4-6-15(21)9-13)28-20-23-22-19(26(20)3)14-7-8-25(2)18(27)10-14/h4-12H,1-3H3/t12-/m1/s1
InChIKeyTYRVSFQDVZAMBW-GFCCVEGCSA-N
XLogP3.63
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
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]-1-methylpyridin-2-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]-1-methylpyridin-2-one (CID 24853175) is 4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-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-oxazol-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-oxazol-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)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]-1-methylpyridin-2-one?
The InChIKey is TYRVSFQDVZAMBW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-12(16-11-17(29-24-16)13-5-4-6-15(21)9-13)28-20-23-22-19(26(20)3)14-7-8-25(2)18(27)10-14/h4-12H,1-3H3/t12-/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]-1-methylpyridin-2-one?
4-[5-[(1R)-1-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]ethoxy]-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one has a molecular weight of 411.85 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 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]-1-methylpyridin-2-one is sourced from PubChem (CID 24853175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).