ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate

C17H17N5O4 — CID 133373479

IUPACethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(NC(C)c2nnc3ccccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4/c1-3-26-17(23)13-10-12(7-8-14(13)22(24)25)18-11(2)16-20-19-15-6-4-5-9-21(15)16/h4-11,18H,3H2,1-2H3
InChIKeyWKIYZHBDEBRERD-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.99
Rot. Bonds6

About ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate

ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate (PubChem CID 133373479) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate
PubChem CID133373479
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Nameethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(NC(C)c2nnc3ccccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O4/c1-3-26-17(23)13-10-12(7-8-14(13)22(24)25)18-11(2)16-20-19-15-6-4-5-9-21(15)16/h4-11,18H,3H2,1-2H3
InChIKeyWKIYZHBDEBRERD-UHFFFAOYSA-N
XLogP2.99
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.99
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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Related Compounds

3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline
CID 133430351
4-methoxy-3-nitro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247677
4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51248012
2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
CID 95974571
2-amino-4-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 43703576
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 47013028
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
2-(4-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51247774
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoylamino]propanediamide
CID 154774195
1-ethoxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 113259974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate?
The IUPAC name of ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate (CID 133373479) is ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate is CCOC(=O)c1cc(NC(C)c2nnc3ccccn23)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate?
The InChIKey is WKIYZHBDEBRERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-3-26-17(23)13-10-12(7-8-14(13)22(24)25)18-11(2)16-20-19-15-6-4-5-9-21(15)16/h4-11,18H,3H2,1-2H3.
What are the key properties of ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate?
ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate has a molecular weight of 355.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate is sourced from PubChem (CID 133373479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).