ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate

C17H17N7O4 — CID 58948146

IUPACethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2ccnn2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O4/c1-2-28-17(25)22(11-12-6-4-3-5-7-12)13-10-14(23-9-8-19-21-23)20-16(18)15(13)24(26)27/h3-10H,2,11H2,1H3,(H2,18,20)
InChIKeyAWDYXSREPLLVRG-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.32
Rot. Bonds6

About ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate

ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate (PubChem CID 58948146) has the molecular formula C17H17N7O4 and a molecular weight of 383.37 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate
PubChem CID58948146
Molecular FormulaC17H17N7O4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Nameethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(-n2ccnn2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H17N7O4/c1-2-28-17(25)22(11-12-6-4-3-5-7-12)13-10-14(23-9-8-19-21-23)20-16(18)15(13)24(26)27/h3-10H,2,11H2,1H3,(H2,18,20)
InChIKeyAWDYXSREPLLVRG-UHFFFAOYSA-N
XLogP2.32
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate (CID 58948146) is ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(-n2ccnn2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate?
The InChIKey is AWDYXSREPLLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4/c1-2-28-17(25)22(11-12-6-4-3-5-7-12)13-10-14(23-9-8-19-21-23)20-16(18)15(13)24(26)27/h3-10H,2,11H2,1H3,(H2,18,20).
What are the key properties of ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate?
ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate has a molecular weight of 383.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate is sourced from PubChem (CID 58948146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).