ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

C17H21N5O4 — CID 36694446

IUPACethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H21N5O4/c1-2-26-17(23)14-7-9-20(10-8-14)12-21-11-18-16(19-21)13-3-5-15(6-4-13)22(24)25/h3-6,11,14H,2,7-10,12H2,1H3
InChIKeyBPHFISNEAJSPMQ-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.09
Rot. Bonds6

About ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 36694446) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID36694446
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Nameethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H21N5O4/c1-2-26-17(23)14-7-9-20(10-8-14)12-21-11-18-16(19-21)13-3-5-15(6-4-13)22(24)25/h3-6,11,14H,2,7-10,12H2,1H3
InChIKeyBPHFISNEAJSPMQ-UHFFFAOYSA-N
XLogP2.09
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
CID 29427718
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
ethyl 1-[(5-nitrofuran-2-yl)methyl]piperidine-4-carboxylate
CID 791307
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (CID 36694446) is ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is BPHFISNEAJSPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-2-26-17(23)14-7-9-20(10-8-14)12-21-11-18-16(19-21)13-3-5-15(6-4-13)22(24)25/h3-6,11,14H,2,7-10,12H2,1H3.
What are the key properties of ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 36694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).