3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C12H18N6O2 — CID 137242417

IUPAC3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCc1nc(CN2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)no1
InChIInChI=1S/C12H18N6O2/c1-2-10-13-9(17-20-10)7-18-6-4-3-5-8(18)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19)/t8-/m1/s1
InChIKeyAFCGMNVGKIPDTA-MRVPVSSYSA-N
MW278.32 g/mol
LogP0.77
Rot. Bonds4

About 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137242417) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242417
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCc1nc(CN2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)no1
InChIInChI=1S/C12H18N6O2/c1-2-10-13-9(17-20-10)7-18-6-4-3-5-8(18)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19)/t8-/m1/s1
InChIKeyAFCGMNVGKIPDTA-MRVPVSSYSA-N
XLogP0.77
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137242417) is 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCc1nc(CN2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)no1.
What is the InChIKey of 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AFCGMNVGKIPDTA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-2-10-13-9(17-20-10)7-18-6-4-3-5-8(18)11-14-12(19)16-15-11/h8H,2-7H2,1H3,(H2,14,15,16,19)/t8-/m1/s1.
What are the key properties of 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 278.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137242417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).