1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone

C17H21N5O3 — CID 95284329

IUPAC1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O3/c1-2-14-7-3-4-9-21(14)16(23)11-20-12-18-17(19-20)13-6-5-8-15(10-13)22(24)25/h5-6,8,10,12,14H,2-4,7,9,11H2,1H3/t14-/m1/s1
InChIKeyRSTZYKPFEQEOPK-CQSZACIVSA-N
MW343.39 g/mol
LogP2.64
Rot. Bonds5

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

1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 95284329) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID95284329
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N5O3/c1-2-14-7-3-4-9-21(14)16(23)11-20-12-18-17(19-20)13-6-5-8-15(10-13)22(24)25/h5-6,8,10,12,14H,2-4,7,9,11H2,1H3/t14-/m1/s1
InChIKeyRSTZYKPFEQEOPK-CQSZACIVSA-N
XLogP2.64
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
CID 886391
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(2-ethylpiperidin-1-yl)-3-[2-(3-nitrophenyl)pyrazolo[1,5-a]pyridin-3-yl]prop-2-en-1-one
CID 54520303
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991216
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (CID 95284329) is 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is CC[C@@H]1CCCCN1C(=O)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is RSTZYKPFEQEOPK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-14-7-3-4-9-21(14)16(23)11-20-12-18-17(19-20)13-6-5-8-15(10-13)22(24)25/h5-6,8,10,12,14H,2-4,7,9,11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 95284329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).