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

C18H27N5O — CID 56740067

IUPAC4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1ccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)nc1
InChIInChI=1S/C18H27N5O/c1-4-14-8-9-16(19-11-14)13-22-10-6-7-15(12-22)17-20-21(3)18(24)23(17)5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3
InChIKeyDSODQOHVRMNBEN-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.94
Rot. Bonds5

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

4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56740067) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56740067
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1ccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)nc1
InChIInChI=1S/C18H27N5O/c1-4-14-8-9-16(19-11-14)13-22-10-6-7-15(12-22)17-20-21(3)18(24)23(17)5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3
InChIKeyDSODQOHVRMNBEN-UHFFFAOYSA-N
XLogP1.94
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56740067) is 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCc1ccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)nc1.
What is the InChIKey of 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is DSODQOHVRMNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-14-8-9-16(19-11-14)13-22-10-6-7-15(12-22)17-20-21(3)18(24)23(17)5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3.
What are the key properties of 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 329.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56740067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).