ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide

C15H17BrN4O2 — CID 88784923

IUPACethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc(N2C=C3C=CC=CN3N2)cc1.[Br-]
InChIInChI=1S/C15H17N4O2.BrH/c1-2-21-15(20)12-17-9-6-13(7-10-17)19-11-14-5-3-4-8-18(14)16-19;/h3-11,16H,2,12H2,1H3;1H/q+1;/p-1
InChIKeyDRRBKTRGLWZJDX-UHFFFAOYSA-M
MW365.23 g/mol
LogP-1.99
Rot. Bonds4

About ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide

ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide (PubChem CID 88784923) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
PubChem CID88784923
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Nameethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc(N2C=C3C=CC=CN3N2)cc1.[Br-]
InChIInChI=1S/C15H17N4O2.BrH/c1-2-21-15(20)12-17-9-6-13(7-10-17)19-11-14-5-3-4-8-18(14)16-19;/h3-11,16H,2,12H2,1H3;1H/q+1;/p-1
InChIKeyDRRBKTRGLWZJDX-UHFFFAOYSA-M
XLogP-1.99
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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copper;ethyl 2-[4-[[[(Z)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;ethyl 2-[4-[[[(E)-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]pyridin-1-ium-1-yl]acetate;dibromide
CID 10677566
ethyl 2-(4-trimethylsilylphenyl)acetate
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ethyl 2-(2,3-dimethyltetrazolidin-5-yl)acetate
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ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
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ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
CID 15105600
ethyl 2-(6-methoxyiminocyclohexa-2,4-dien-1-yl)acetate
CID 152509267
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide (CID 88784923) is ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide is CCOC(=O)C[n+]1ccc(N2C=C3C=CC=CN3N2)cc1.[Br-].
What is the InChIKey of ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide?
The InChIKey is DRRBKTRGLWZJDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N4O2.BrH/c1-2-21-15(20)12-17-9-6-13(7-10-17)19-11-14-5-3-4-8-18(14)16-19;/h3-11,16H,2,12H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide?
ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide has a molecular weight of 365.23 g/mol, XLogP of -1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 88784923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).