3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C17H27N5O2 — CID 133137599

IUPAC3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)CN3C[C@H]4CC[C@@H]3C4)CC2)n[nH]c1=O
InChIInChI=1S/C17H27N5O2/c1-2-22-16(18-19-17(22)24)13-5-7-20(8-6-13)15(23)11-21-10-12-3-4-14(21)9-12/h12-14H,2-11H2,1H3,(H,19,24)/t12-,14+/m0/s1
InChIKeyKKINFSHMCPNYPZ-GXTWGEPZSA-N
MW333.44 g/mol
LogP0.78
Rot. Bonds4

About 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 133137599) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID133137599
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(C2CCN(C(=O)CN3C[C@H]4CC[C@@H]3C4)CC2)n[nH]c1=O
InChIInChI=1S/C17H27N5O2/c1-2-22-16(18-19-17(22)24)13-5-7-20(8-6-13)15(23)11-21-10-12-3-4-14(21)9-12/h12-14H,2-11H2,1H3,(H,19,24)/t12-,14+/m0/s1
InChIKeyKKINFSHMCPNYPZ-GXTWGEPZSA-N
XLogP0.78
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 133137599) is 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(C2CCN(C(=O)CN3C[C@H]4CC[C@@H]3C4)CC2)n[nH]c1=O.
What is the InChIKey of 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is KKINFSHMCPNYPZ-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-2-22-16(18-19-17(22)24)13-5-7-20(8-6-13)15(23)11-21-10-12-3-4-14(21)9-12/h12-14H,2-11H2,1H3,(H,19,24)/t12-,14+/m0/s1.
What are the key properties of 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 333.44 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 133137599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).