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

C17H27N5O2 — CID 56706752

IUPAC3-[1-[2-[(1S,4R)-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+/m1/s1
InChIKeyKKINFSHMCPNYPZ-OCCSQVGLSA-N
MW333.44 g/mol
LogP0.78
Rot. Bonds4

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

3-[1-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56706752) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[1-[2-[(1S,4R)-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-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56706752
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-[1-[2-[(1S,4R)-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+/m1/s1
InChIKeyKKINFSHMCPNYPZ-OCCSQVGLSA-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-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-5-({1-[(2-ethylpiperidin-1-yl)acetyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50956423
4-ethyl-5-{1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56708204
4-ethyl-3-[[1-[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95123520
4-ethyl-3-[[1-[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95123521
4-cyclopentyl-1-methyl-3-(1-(2-(4-methylpiperidin-1-yl)-2-oxoethyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 121118068
4-cyclopentyl-1-methyl-3-(1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 121118070
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
2-[rac-(1S,4R)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 137205341
3-[1-[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137851789

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1S,4R)-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-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56706752) is 3-[1-[2-[(1S,4R)-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-[(1S,4R)-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-[(1S,4R)-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-[(1S,4R)-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-OCCSQVGLSA-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+/m1/s1.
What are the key properties of 3-[1-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-[2-[(1S,4R)-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-[(1S,4R)-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 56706752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).