1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone

C16H19N5O3 — CID 124880311

IUPAC1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC[C@@H](c3nncn3C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11(22)14-8-13(5-6-15(14)21(23)24)20-7-3-4-12(9-20)16-18-17-10-19(16)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyXIZTYQFLBLSTGX-GFCCVEGCSA-N
MW329.36 g/mol
LogP2.31
Rot. Bonds4

About 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone

1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone (PubChem CID 124880311) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
PubChem CID124880311
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N2CCC[C@@H](c3nncn3C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O3/c1-11(22)14-8-13(5-6-15(14)21(23)24)20-7-3-4-12(9-20)16-18-17-10-19(16)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyXIZTYQFLBLSTGX-GFCCVEGCSA-N
XLogP2.31
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.31
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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Related Compounds

1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
N-methyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carboxamide
CID 136568235
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
CID 104613728
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone (CID 124880311) is 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone is CC(=O)c1cc(N2CCC[C@@H](c3nncn3C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone?
The InChIKey is XIZTYQFLBLSTGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11(22)14-8-13(5-6-15(14)21(23)24)20-7-3-4-12(9-20)16-18-17-10-19(16)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone?
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone is sourced from PubChem (CID 124880311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).