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

C17H30N4O3 — CID 121118104

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(CC3CCCO3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H30N4O3/c1-3-20-16(18-21(17(20)22)10-12-23-2)14-6-8-19(9-7-14)13-15-5-4-11-24-15/h14-15H,3-13H2,1-2H3
InChIKeyCBNFFFONXBCBSP-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.07
Rot. Bonds7

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

4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121118104) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121118104
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(CC3CCCO3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C17H30N4O3/c1-3-20-16(18-21(17(20)22)10-12-23-2)14-6-8-19(9-7-14)13-15-5-4-11-24-15/h14-15H,3-13H2,1-2H3
InChIKeyCBNFFFONXBCBSP-UHFFFAOYSA-N
XLogP1.07
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121118104) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(CC3CCCO3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is CBNFFFONXBCBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-3-20-16(18-21(17(20)22)10-12-23-2)14-6-8-19(9-7-14)13-15-5-4-11-24-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 338.45 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121118104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).