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

C21H30N4O4 — CID 121115193

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O4/c1-4-24-19(22-25(21(24)27)14-15-28-3)17-10-12-23(13-11-17)20(26)16(2)29-18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3
InChIKeyYQVWCLCINKTYQE-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.88
Rot. Bonds8

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

4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115193) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115193
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C21H30N4O4/c1-4-24-19(22-25(21(24)27)14-15-28-3)17-10-12-23(13-11-17)20(26)16(2)29-18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3
InChIKeyYQVWCLCINKTYQE-UHFFFAOYSA-N
XLogP1.88
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.88
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-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115193) is 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is YQVWCLCINKTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-24-19(22-25(21(24)27)14-15-28-3)17-10-12-23(13-11-17)20(26)16(2)29-18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 402.50 g/mol, XLogP of 1.88, 8 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-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).