2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H18ClN5O3 — CID 139486634

IUPAC2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cccc2nn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)n12
InChIInChI=1S/C20H18ClN5O3/c1-12-3-2-4-17-23-25(20(27)26(12)17)10-18-22-19(24-29-18)14-9-16(28-11-14)13-5-7-15(21)8-6-13/h2-8,14,16H,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyKKAXOBZHIMMGAT-GOEBONIOSA-N
MW411.85 g/mol
LogP3.13
Rot. Bonds4

About 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 139486634) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID139486634
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cccc2nn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)n12
InChIInChI=1S/C20H18ClN5O3/c1-12-3-2-4-17-23-25(20(27)26(12)17)10-18-22-19(24-29-18)14-9-16(28-11-14)13-5-7-15(21)8-6-13/h2-8,14,16H,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyKKAXOBZHIMMGAT-GOEBONIOSA-N
XLogP3.13
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 139486634) is 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1cccc2nn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)n12.
What is the InChIKey of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KKAXOBZHIMMGAT-GOEBONIOSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-12-3-2-4-17-23-25(20(27)26(12)17)10-18-22-19(24-29-18)14-9-16(28-11-14)13-5-7-15(21)8-6-13/h2-8,14,16H,9-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 411.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 139486634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).