5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

C14H22N6O2 — CID 136541309

IUPAC5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)Cn1ncnc1CN1CCCC(c2n[nH]c(=O)o2)C1
InChIInChI=1S/C14H22N6O2/c1-10(2)6-20-12(15-9-16-20)8-19-5-3-4-11(7-19)13-17-18-14(21)22-13/h9-11H,3-8H2,1-2H3,(H,18,21)
InChIKeySEPACOHULGLAQK-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.99
Rot. Bonds5

About 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 136541309) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID136541309
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)Cn1ncnc1CN1CCCC(c2n[nH]c(=O)o2)C1
InChIInChI=1S/C14H22N6O2/c1-10(2)6-20-12(15-9-16-20)8-19-5-3-4-11(7-19)13-17-18-14(21)22-13/h9-11H,3-8H2,1-2H3,(H,18,21)
InChIKeySEPACOHULGLAQK-UHFFFAOYSA-N
XLogP0.99
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one (CID 136541309) is 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is CC(C)Cn1ncnc1CN1CCCC(c2n[nH]c(=O)o2)C1.
What is the InChIKey of 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is SEPACOHULGLAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-10(2)6-20-12(15-9-16-20)8-19-5-3-4-11(7-19)13-17-18-14(21)22-13/h9-11H,3-8H2,1-2H3,(H,18,21).
What are the key properties of 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 306.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 136541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).