4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C15H26N4O2 — CID 95147190

IUPAC4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C[C@@H]3CCOC3)CC2)n[nH]c1=O
InChIInChI=1S/C15H26N4O2/c1-2-19-14(16-17-15(19)20)9-12-3-6-18(7-4-12)10-13-5-8-21-11-13/h12-13H,2-11H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyGEGPTLRHFDVJJB-ZDUSSCGKSA-N
MW294.40 g/mol
LogP0.88
Rot. Bonds5

About 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95147190) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID95147190
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(C[C@@H]3CCOC3)CC2)n[nH]c1=O
InChIInChI=1S/C15H26N4O2/c1-2-19-14(16-17-15(19)20)9-12-3-6-18(7-4-12)10-13-5-8-21-11-13/h12-13H,2-11H2,1H3,(H,17,20)/t13-/m0/s1
InChIKeyGEGPTLRHFDVJJB-ZDUSSCGKSA-N
XLogP0.88
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 95147190) is 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(C[C@@H]3CCOC3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GEGPTLRHFDVJJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-2-19-14(16-17-15(19)20)9-12-3-6-18(7-4-12)10-13-5-8-21-11-13/h12-13H,2-11H2,1H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 294.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95147190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).