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

C18H33N5O — CID 50953973

IUPAC4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCC2CCCCN2C)c1=O
InChIInChI=1S/C18H33N5O/c1-3-22-17(14-15-7-10-19-11-8-15)20-23(18(22)24)13-9-16-6-4-5-12-21(16)2/h15-16,19H,3-14H2,1-2H3
InChIKeyCPUNFWOGPJTLSI-UHFFFAOYSA-N
MW335.50 g/mol
LogP1.48
Rot. Bonds6

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

4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50953973) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50953973
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CCC2CCCCN2C)c1=O
InChIInChI=1S/C18H33N5O/c1-3-22-17(14-15-7-10-19-11-8-15)20-23(18(22)24)13-9-16-6-4-5-12-21(16)2/h15-16,19H,3-14H2,1-2H3
InChIKeyCPUNFWOGPJTLSI-UHFFFAOYSA-N
XLogP1.48
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50953973) is 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CCC2CCCCN2C)c1=O.
What is the InChIKey of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is CPUNFWOGPJTLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-3-22-17(14-15-7-10-19-11-8-15)20-23(18(22)24)13-9-16-6-4-5-12-21(16)2/h15-16,19H,3-14H2,1-2H3.
What are the key properties of 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 335.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50953973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).