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

C21H30N4O2 — CID 121115397

IUPAC2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H30N4O2/c1-5-24-18(17-11-13-23(14-12-17)19(26)21(2,3)4)22-25(20(24)27)15-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3
InChIKeyGASVLZBAOOHKRN-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.87
Rot. Bonds4

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

2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121115397) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121115397
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H30N4O2/c1-5-24-18(17-11-13-23(14-12-17)19(26)21(2,3)4)22-25(20(24)27)15-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3
InChIKeyGASVLZBAOOHKRN-UHFFFAOYSA-N
XLogP2.87
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121115397) is 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C(C)(C)C)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is GASVLZBAOOHKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-24-18(17-11-13-23(14-12-17)19(26)21(2,3)4)22-25(20(24)27)15-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3.
What are the key properties of 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 370.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121115397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).