4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C20H30N4O3 — CID 95134772

IUPAC4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3ccc([C@H]4CCCCO4)o3)CC2)n[nH]c1=O
InChIInChI=1S/C20H30N4O3/c1-2-24-19(21-22-20(24)25)13-15-8-10-23(11-9-15)14-16-6-7-18(27-16)17-5-3-4-12-26-17/h6-7,15,17H,2-5,8-14H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyJGOJQRQKKNKVOD-QGZVFWFLSA-N
MW374.49 g/mol
LogP2.88
Rot. Bonds6

About 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 95134772) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID95134772
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3ccc([C@H]4CCCCO4)o3)CC2)n[nH]c1=O
InChIInChI=1S/C20H30N4O3/c1-2-24-19(21-22-20(24)25)13-15-8-10-23(11-9-15)14-16-6-7-18(27-16)17-5-3-4-12-26-17/h6-7,15,17H,2-5,8-14H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyJGOJQRQKKNKVOD-QGZVFWFLSA-N
XLogP2.88
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 95134772) is 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(Cc3ccc([C@H]4CCCCO4)o3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is JGOJQRQKKNKVOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-24-19(21-22-20(24)25)13-15-8-10-23(11-9-15)14-16-6-7-18(27-16)17-5-3-4-12-26-17/h6-7,15,17H,2-5,8-14H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 374.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95134772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).