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

C17H21N5O2 — CID 100693036

IUPAC2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@@H]1CC(c2noc(Cn3nc4ccccn4c3=O)n2)C[C@H](C)C1
InChIInChI=1S/C17H21N5O2/c1-11-7-12(2)9-13(8-11)16-18-15(24-20-16)10-22-17(23)21-6-4-3-5-14(21)19-22/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13?
InChIKeyICNQCVAFRKAPSP-FUNVUKJBSA-N
MW327.39 g/mol
LogP2.47
Rot. Bonds3

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

2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 100693036) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID100693036
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC[C@@H]1CC(c2noc(Cn3nc4ccccn4c3=O)n2)C[C@H](C)C1
InChIInChI=1S/C17H21N5O2/c1-11-7-12(2)9-13(8-11)16-18-15(24-20-16)10-22-17(23)21-6-4-3-5-14(21)19-22/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13?
InChIKeyICNQCVAFRKAPSP-FUNVUKJBSA-N
XLogP2.47
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]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-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 100693036) is 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is C[C@@H]1CC(c2noc(Cn3nc4ccccn4c3=O)n2)C[C@H](C)C1.
What is the InChIKey of 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ICNQCVAFRKAPSP-FUNVUKJBSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-7-12(2)9-13(8-11)16-18-15(24-20-16)10-22-17(23)21-6-4-3-5-14(21)19-22/h3-6,11-13H,7-10H2,1-2H3/t11-,12+,13?.
What are the key properties of 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 327.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 100693036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).