ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate

C12H18N6O5 — CID 5011165

IUPACethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18N6O5/c1-2-23-12(20)16-5-3-9(4-6-16)14-10(19)7-17-8-13-11(15-17)18(21)22/h8-9H,2-7H2,1H3,(H,14,19)
InChIKeyOPHBAYZXKFVXTL-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.08
Rot. Bonds5

About ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 5011165) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID5011165
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18N6O5/c1-2-23-12(20)16-5-3-9(4-6-16)14-10(19)7-17-8-13-11(15-17)18(21)22/h8-9H,2-7H2,1H3,(H,14,19)
InChIKeyOPHBAYZXKFVXTL-UHFFFAOYSA-N
XLogP-0.08
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate (CID 5011165) is ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Cn2cnc([N+](=O)[O-])n2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is OPHBAYZXKFVXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-2-23-12(20)16-5-3-9(4-6-16)14-10(19)7-17-8-13-11(15-17)18(21)22/h8-9H,2-7H2,1H3,(H,14,19).
What are the key properties of ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 326.31 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5011165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).