3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline

C18H21N5O3 — CID 133430351

IUPAC3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline
SMILESCCOc1cc(NC(c2nnc3ccccn23)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3/c1-4-26-15-11-13(8-9-14(15)23(24)25)19-17(12(2)3)18-21-20-16-7-5-6-10-22(16)18/h5-12,17,19H,4H2,1-3H3
InChIKeyQYTUQPDUKLGGSV-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.85
Rot. Bonds7

About 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline

3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline (PubChem CID 133430351) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline
PubChem CID133430351
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline
SMILESCCOc1cc(NC(c2nnc3ccccn23)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O3/c1-4-26-15-11-13(8-9-14(15)23(24)25)19-17(12(2)3)18-21-20-16-7-5-6-10-22(16)18/h5-12,17,19H,4H2,1-3H3
InChIKeyQYTUQPDUKLGGSV-UHFFFAOYSA-N
XLogP3.85
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate
CID 133373479
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CID 115886049
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline (CID 133430351) is 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline is CCOc1cc(NC(c2nnc3ccccn23)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline?
The InChIKey is QYTUQPDUKLGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-4-26-15-11-13(8-9-14(15)23(24)25)19-17(12(2)3)18-21-20-16-7-5-6-10-22(16)18/h5-12,17,19H,4H2,1-3H3.
What are the key properties of 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline?
3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline has a molecular weight of 355.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-nitroaniline is sourced from PubChem (CID 133430351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).