4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C16H27N5O3 — CID 56880144

IUPAC4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C16H27N5O3/c1-2-20-14(11-13-3-5-17-6-4-13)18-21(16(20)23)12-15(22)19-7-9-24-10-8-19/h13,17H,2-12H2,1H3
InChIKeyCYSMNODYTZSQBJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP-0.53
Rot. Bonds5

About 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 56880144) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID56880144
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC(=O)N2CCOCC2)c1=O
InChIInChI=1S/C16H27N5O3/c1-2-20-14(11-13-3-5-17-6-4-13)18-21(16(20)23)12-15(22)19-7-9-24-10-8-19/h13,17H,2-12H2,1H3
InChIKeyCYSMNODYTZSQBJ-UHFFFAOYSA-N
XLogP-0.53
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 56880144) is 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CC(=O)N2CCOCC2)c1=O.
What is the InChIKey of 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is CYSMNODYTZSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-2-20-14(11-13-3-5-17-6-4-13)18-21(16(20)23)12-15(22)19-7-9-24-10-8-19/h13,17H,2-12H2,1H3.
What are the key properties of 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 337.42 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 56880144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).