2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one

C20H25N5O4 — CID 90541262

IUPAC2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn(C)c1=O
InChIInChI=1S/C20H25N5O4/c1-14(2)24-19(21-22(3)20(24)27)16-5-4-12-23(13-16)18(26)11-8-15-6-9-17(10-7-15)25(28)29/h6-11,14,16H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyGOZNJIFSOQRYEQ-DHZHZOJOSA-N
MW399.45 g/mol
LogP2.49
Rot. Bonds5

About 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one

2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541262) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541262
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn(C)c1=O
InChIInChI=1S/C20H25N5O4/c1-14(2)24-19(21-22(3)20(24)27)16-5-4-12-23(13-16)18(26)11-8-15-6-9-17(10-7-15)25(28)29/h6-11,14,16H,4-5,12-13H2,1-3H3/b11-8+
InChIKeyGOZNJIFSOQRYEQ-DHZHZOJOSA-N
XLogP2.49
TPSA103.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-propan-2-yl-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541122
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541173
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
N-methyl-4-[(E)-3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-1-enyl]benzenesulfonamide
CID 86906378
(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 90491127
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541262) is 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is GOZNJIFSOQRYEQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(2)24-19(21-22(3)20(24)27)16-5-4-12-23(13-16)18(26)11-8-15-6-9-17(10-7-15)25(28)29/h6-11,14,16H,4-5,12-13H2,1-3H3/b11-8+.
What are the key properties of 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 399.45 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).