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

C23H25N5O4 — CID 121115451

IUPAC2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25N5O4/c1-2-26-21(24-27(23(26)30)16-17-8-4-3-5-9-17)18-12-14-25(15-13-18)22(29)19-10-6-7-11-20(19)28(31)32/h3-11,18H,2,12-16H2,1H3
InChIKeyRTTONKDSVMSQRO-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.04
Rot. Bonds6

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

2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115451) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115451
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H25N5O4/c1-2-26-21(24-27(23(26)30)16-17-8-4-3-5-9-17)18-12-14-25(15-13-18)22(29)19-10-6-7-11-20(19)28(31)32/h3-11,18H,2,12-16H2,1H3
InChIKeyRTTONKDSVMSQRO-UHFFFAOYSA-N
XLogP3.04
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115451) is 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is RTTONKDSVMSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-2-26-21(24-27(23(26)30)16-17-8-4-3-5-9-17)18-12-14-25(15-13-18)22(29)19-10-6-7-11-20(19)28(31)32/h3-11,18H,2,12-16H2,1H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 435.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).